Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_E CONF2 octanol EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 85 85 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H17Cl2N3O)] C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.0859999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0407,-.0386,2.5734;5.5,.2266,-.3778;-1.8566,1.6401,1.1534;-2.6139,-1.0148,.0917;-3.6074,-.4656,.8039;-4.3372,-2.2886,-.257;-1.6436,1.7091,-1.3083;-1.2237,1.061,.0398;-1.2766,3.1937,-1.2232;-3.137,1.5933,-1.6145;-.8436,1.073,-2.4446;-1.3138,-.4509,.079;-.2769,-1.2855,.1012;1.1395,-.8831,.0035;-3.0728,-2.1034,-.5419;1.8392,-.3191,1.0679;1.8426,-1.1176,-1.1762;-4.6174,-1.2613,.5679;3.1777,.0285,.9629;3.1787,-.7832,-1.3097;3.8329,-.2062,-.2333;-.1612,1.2951,.1492;-1.4856,3.6938,-2.1713;-1.842,3.7116,-.4483;-.2135,3.3329,-1.0099;-3.3711,2.1749,-2.5088;-3.7605,1.9868,-.8104;-3.4525,.5699,-1.8215;-1.0982,.0224,-2.5975;.2326,1.1337,-2.2676;-1.0456,1.5907,-3.3843;-.4547,-2.3551,.1636;-2.7388,1.2503,1.2446;-2.4642,-2.7016,-1.201;1.3272,-1.5668,-2.0151;-5.5888,-1.094,1.0056;3.6962,.4704,1.8025;3.6965,-.9693,-2.2401; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508843/Gau-68487.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508843/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF2/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization diniconazole_E CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.727 1.7285 1.4058 0.9687 1.3401 1.4172 1.3406 1.3072 1.3092 1.3469 1.5536 1.5316 1.5289 1.5283 1.5151 1.0934 1.0921 1.0902 1.0932 1.0923 1.091 1.0907 1.0918 1.0924 1.0918 1.3312 1.4757 1.0861 1.3931 1.3931 1.0783 1.3869 1.3837 1.0822 1.0785 1.3839 1.0812 1.3855 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.5944 121.4552 109.2794 129.2654 103.1412 103.0794 106.9441 113.9662 109.2692 108.5765 108.6234 109.319 113.1933 111.3327 105.6678 115.0046 105.077 105.5961 110.4799 112.0697 111.5449 107.4724 107.2884 107.7676 109.451 112.5412 113.0567 106.7946 106.3947 108.2382 112.5006 111.8447 110.2286 107.8109 107.0109 107.1805 116.8622 117.7076 125.4301 125.1393 119.3958 115.4351 122.8093 119.6428 117.4948 110.0362 123.1048 126.8448 119.976 118.1298 121.8941 121.8925 119.0732 119.0325 114.4619 121.8782 123.6599 118.6723 120.4336 120.8937 118.7889 120.2639 120.9471 119.1058 119.6518 121.2421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 81.9344 -49.4427 -163.604 -179.6311 0.3918 -39.5345 140.5148 140.4377 -39.513 -0.4617 178.2498 179.5634 -1.7251 -0.2062 179.8336 0.3117 -178.3396 -0.0615 179.8979 59.2041 -171.262 -55.6116 -60.7878 68.746 -175.6035 176.6015 -53.8647 61.7857 176.1298 -64.0505 56.8865 -60.4783 59.3414 -179.7216 58.3086 178.1283 -60.9347 173.0606 54.4825 -68.5381 53.9917 -64.5864 172.393 -64.3559 177.0659 54.0453 66.8303 -54.6862 -173.8215 -176.8357 61.6478 -57.4875 -58.5173 179.9662 60.8309 59.5859 -120.4677 -70.8562 109.0903 173.7918 -6.2617 175.7638 -2.1535 -4.1823 177.9005 76.3916 -106.3272 -105.6177 71.6635 -1.0946 178.7359 -178.4308 1.3997 -178.7164 1.7858 -1.2923 179.2098 179.2345 -0.5412 -0.599 179.6253 0.3882 -179.4801 179.8862 0.018 179.838 -0.3657 -0.3874 179.4089 -179.736 0.4688 0.1313 -179.6639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 601 A 580 A 926 601 1988.3957460903 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.03D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.30D-07 NBFU= 578 Berny optimization. local minimum Step number 12 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00361 0.00382 0.00446 0.00500 0.01011 0.01293 0.01679 0.01845 0.01884 0.02155 0.02208 0.02242 0.02265 0.02277 0.02286 0.02291 0.02296 0.02435 0.02543 0.02625 0.02676 0.02840 0.03685 0.04462 0.04805 0.05180 0.05307 0.05429 0.05470 0.05481 0.05611 0.05637 0.05686 0.06195 0.06673 0.08661 0.14632 0.15042 0.15593 0.15915 0.15972 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16015 0.16026 0.16047 0.16090 0.16251 0.16739 0.18960 0.19305 0.22038 0.22393 0.23190 0.23818 0.24556 0.24996 0.25088 0.25502 0.26481 0.27731 0.28506 0.29346 0.29710 0.29966 0.30212 0.31893 0.32688 0.32986 0.34446 0.34550 0.34560 0.34577 0.34607 0.34654 0.34764 0.34814 0.34864 0.35075 0.35274 0.35739 0.35795 0.35876 0.36020 0.36216 0.36462 0.40795 0.42063 0.43371 0.44553 0.46773 0.47456 0.47872 0.48224 0.49868 0.50925 0.52548 0.54205 0.56980 0.60136 0.64491 0.67379 -5.39183212e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.32748 3.32970 2.70775 1.83774 2.58080 2.70383 2.55377 2.49394 2.49930 2.57207 2.95708 2.91063 2.90586 2.90558 2.87305 2.06077 2.06775 2.06423 2.06945 2.06801 2.06493 2.06359 2.06653 2.06732 2.06753 2.52342 2.80227 2.05359 2.64564 2.64807 2.03750 2.63235 2.62590 2.04791 2.03955 2.62386 2.04420 2.62820 2.04534 1.88930 2.12363 1.90254 2.25635 1.79984 1.80383 1.86535 1.97090 1.90634 1.90054 1.90212 1.91696 1.96008 1.94110 1.83537 2.00908 1.85013 1.85350 1.92228 1.94237 1.94026 1.88683 1.88348 1.88668 1.90958 1.94696 1.96206 1.87822 1.87254 1.89116 1.95234 1.94335 1.91834 1.88561 1.87886 1.88278 2.03296 2.05473 2.19480 2.19006 2.07343 2.01825 2.15834 2.07765 2.04662 1.92285 2.14106 2.21909 2.10070 2.05053 2.13188 2.12931 2.07317 2.08064 1.99569 2.12714 2.16036 2.06583 2.10485 2.11250 2.06970 2.10621 2.10727 2.07510 2.08527 2.12279 1.49571 -0.78439 -2.78335 3.11235 0.00669 -0.75687 2.42240 2.34083 -0.76308 -0.00770 3.11447 -3.10979 0.01238 -0.00369 3.13759 0.00510 -3.11598 -0.00077 3.14115 1.05669 -2.98152 -0.93843 -1.03273 1.21224 -3.02785 3.11204 -0.92617 1.11692 3.11274 -1.07815 1.02600 -1.03627 1.05602 -3.12301 1.05463 -3.13626 -1.03211 3.02782 0.95164 -1.17681 0.95877 -1.11741 3.03732 -1.12290 3.08411 0.95566 1.16332 -0.94848 -3.03375 -3.08778 1.08361 -1.00166 -1.00708 -3.11888 1.07904 1.03159 -2.15110 -1.22278 1.87771 3.01923 -0.16347 3.03640 -0.04480 -0.06363 3.13836 1.32019 -1.85870 -1.88011 1.22419 -0.00310 3.12608 -3.10801 0.02116 -3.12794 0.02626 -0.02126 3.13293 3.12302 -0.01454 -0.00649 3.13913 0.00672 -3.13150 3.13566 -0.00256 3.13844 -0.00915 -0.00721 3.12839 -3.13858 0.00904 -0.00035 -3.13592 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 -0.00005 -0.00007 -0.00004 -0.00005 -0.00003 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00002 0.00003 0.00001 -0.00002 0.00002 0.00007 -0.00001 -0.00004 -0.00003 -0.00008 0.00002 0.00004 -0.00001 -0.00003 0.00008 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00006 0.00000 -0.00000 -0.00001 -0.00004 -0.00002 0.00005 -0.00005 0.00001 0.00005 0.00000 -0.00005 0.00005 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00021 -0.00014 -0.00026 0.00020 -0.00004 -0.00006 -0.00014 0.00023 0.00015 0.00015 0.00002 -0.00011 -0.00024 -0.00008 0.00005 -0.00018 -0.00005 0.00017 0.00003 0.00004 -0.00002 0.00005 0.00005 -0.00001 0.00006 0.00002 -0.00004 0.00003 0.00015 0.00015 0.00016 0.00016 0.00016 0.00017 0.00010 0.00010 0.00011 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00006 0.00006 0.00006 0.00010 0.00007 0.00009 0.00010 0.00006 0.00009 0.00005 0.00001 0.00004 -0.00010 -0.00002 0.00001 0.00009 -0.00001 0.00008 0.00020 0.00015 0.00011 0.00006 -0.00002 -0.00012 0.00003 -0.00007 0.00006 -0.00001 0.00016 0.00009 -0.00001 0.00004 -0.00010 -0.00005 -0.00009 -0.00007 -0.00003 -0.00001 0.00004 0.00005 -0.00001 -0.00000 0.00004 -0.00003 0.00001 -0.00005 -0.00004 0.00002 -0.00005 0.00002 0.00009 0.00010 0.00001 -0.00001 0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 0.00007 0.00000 0.00001 -0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00004 0.00003 0.00002 0.00001 -0.00004 0.00000 0.00004 -0.00001 -0.00000 0.00001 -0.00007 0.00008 -0.00000 -0.00005 -0.00004 0.00008 -0.00003 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00009 -0.00001 -0.00008 0.00007 -0.00003 -0.00005 0.00002 -0.00002 -0.00001 -0.00000 -0.00006 0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00007 0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00002 -0.00004 0.00006 -0.00016 -0.00011 -0.00025 0.00034 -0.00012 -0.00008 0.00000 0.00047 0.00056 0.00018 -0.00009 -0.00032 -0.00059 0.00002 0.00007 -0.00016 0.00013 0.00009 0.00004 -0.00001 0.00000 0.00005 0.00003 0.00004 0.00009 -0.00001 -0.00000 0.00005 0.00012 0.00012 0.00013 0.00009 0.00009 0.00009 0.00009 0.00010 0.00010 -0.00019 -0.00017 -0.00017 -0.00013 -0.00011 -0.00011 -0.00013 -0.00011 -0.00011 -0.00016 -0.00017 -0.00015 -0.00018 -0.00019 -0.00018 -0.00019 -0.00020 -0.00019 -0.00011 -0.00020 -0.00004 -0.00014 -0.00003 -0.00012 0.00018 0.00017 0.00027 0.00027 -0.00044 -0.00055 -0.00043 -0.00054 0.00000 -0.00010 0.00011 0.00000 0.00008 0.00012 -0.00002 0.00002 -0.00010 -0.00006 -0.00000 0.00004 0.00003 0.00003 -0.00001 0.00000 0.00007 0.00001 0.00004 -0.00003 -0.00009 -0.00002 -0.00009 -0.00003 3.32756 3.32980 2.70776 1.83773 2.58082 2.70379 2.55372 2.49391 2.49927 2.57203 2.95714 2.91063 2.90587 2.90557 2.87301 2.06077 2.06775 2.06421 2.06944 2.06799 2.06492 2.06358 2.06651 2.06732 2.06752 2.52343 2.80223 2.05358 2.64563 2.64807 2.03751 2.63234 2.62590 2.04791 2.03955 2.62384 2.04418 2.62816 2.04533 1.88928 2.12366 1.90250 2.25637 1.79986 1.80384 1.86531 1.97090 1.90638 1.90053 1.90212 1.91698 1.96001 1.94118 1.83536 2.00903 1.85009 1.85359 1.92225 1.94234 1.94026 1.88686 1.88348 1.88669 1.90956 1.94695 1.96203 1.87822 1.87258 1.89117 1.95235 1.94333 1.91832 1.88562 1.87886 1.88279 2.03295 2.05472 2.19482 2.19015 2.07342 2.01817 2.15841 2.07763 2.04657 1.92287 2.14104 2.21908 2.10070 2.05047 2.13195 2.12933 2.07316 2.08063 1.99567 2.12714 2.16037 2.06576 2.10488 2.11253 2.06967 2.10623 2.10728 2.07508 2.08524 2.12285 1.49554 -0.78451 -2.78360 3.11268 0.00657 -0.75695 2.42241 2.34130 -0.76253 -0.00752 3.11438 -3.11011 0.01179 -0.00367 3.13765 0.00495 -3.11585 -0.00069 3.14118 1.05668 -2.98151 -0.93837 -1.03270 1.21229 -3.02776 3.11202 -0.92617 1.11696 3.11286 -1.07803 1.02613 -1.03618 1.05611 -3.12291 1.05472 -3.13616 -1.03201 3.02763 0.95147 -1.17698 0.95864 -1.11752 3.03722 -1.12303 3.08400 0.95555 1.16316 -0.94865 -3.03391 -3.08796 1.08341 -1.00185 -1.00727 -3.11908 1.07885 1.03148 -2.15131 -1.22282 1.87757 3.01920 -0.16359 3.03658 -0.04463 -0.06335 3.13863 1.31975 -1.85925 -1.88054 1.22365 -0.00310 3.12597 -3.10790 0.02117 -3.12785 0.02637 -0.02128 3.13295 3.12292 -0.01460 -0.00649 3.13917 0.00675 -3.13147 3.13566 -0.00256 3.13851 -0.00914 -0.00717 3.12837 -3.13866 0.00902 -0.00044 -3.13595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.001365 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.686674e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7608 1.762 1.4329 0.9725 1.3657 1.4308 1.3514 1.3197 1.3226 1.3611 1.5648 1.5402 1.5377 1.5376 1.5204 1.0905 1.0942 1.0923 1.0951 1.0943 1.0927 1.092 1.0936 1.094 1.0941 1.3353 1.4829 1.0867 1.4 1.4013 1.0782 1.393 1.3896 1.0837 1.0793 1.3885 1.0817 1.3908 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.2487 121.6752 109.0073 129.2791 103.1231 103.3519 106.8767 112.924 109.2251 108.8928 108.9833 109.8338 112.3044 111.2168 105.1587 115.1116 106.0046 106.1978 110.1386 111.2893 111.1685 108.1073 107.9152 108.0988 109.4107 111.5528 112.4176 107.6142 107.2888 108.3553 111.8608 111.3457 109.9125 108.0377 107.6506 107.8754 116.48 117.7275 125.7527 125.4811 118.7988 115.6373 123.664 119.0408 117.2626 110.1711 122.6739 127.1442 120.3615 117.487 122.1479 122.0004 118.7839 119.2119 114.3448 121.8759 123.7793 118.3633 120.5989 121.0373 118.5853 120.6768 120.7376 118.8947 119.4774 121.627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 85.6978 -44.9425 -159.4744 178.3244 0.3832 -43.3655 138.7935 134.1195 -43.7215 -0.4414 178.4459 -178.1777 0.7096 -0.2112 179.7706 0.2923 -178.5326 -0.0442 179.9744 60.544 -170.8283 -53.7679 -59.1713 69.4565 -173.4832 178.3065 -53.0657 63.9946 178.347 -61.7736 58.7857 -59.3738 60.5056 -178.9351 60.4259 -179.6947 -59.1354 173.4813 54.5252 -67.4264 54.9335 -64.0226 174.0258 -64.3373 176.7065 54.755 66.6532 -54.3441 -173.8212 -176.9166 62.086 -57.3911 -57.7013 -178.6986 61.8243 59.1058 -123.2491 -70.0601 107.585 172.989 -9.366 173.973 -2.5667 -3.6456 179.8146 75.6412 -106.4956 -107.7222 70.1411 -0.1774 179.111 -178.0758 1.2125 -179.2175 1.5044 -1.2181 179.5037 178.9358 -0.833 -0.3721 179.8591 0.3851 -179.422 179.6602 -0.1468 179.8191 -0.524 -0.4131 179.2438 -179.8271 0.518 -0.0202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0498297325 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 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2.827663 2.864607 5.832461 6.766303 7.521114 8.848147 6.331541 5.305530 6.454679 7.758450 6.247068 5.413721 4.695061 3.421674 7.693653 2.155133 3.865745 8.694632 1.081742 3.408081 2.155664 4.318406 7.322268 6.810671 5.628611 8.489293 8.071472 8.029500 6.524973 5.363919 7.109927 5.328182 6.594793 7.619614 4.949451 9.572682 0.000000 5.622233 2.875102 7.098897 6.741755 7.980584 8.381356 6.054850 5.824783 6.583313 7.334536 4.964385 5.567369 4.639183 3.420070 7.059828 3.862222 2.153376 8.816708 3.406303 1.082346 2.155110 5.151292 7.006646 7.477274 5.953673 7.745235 8.151473 7.320422 4.895775 4.036799 5.479093 5.000282 7.696849 6.447338 2.470715 9.878272 4.301908 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 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0.4615418 0.1473846 0.1398183 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.09D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.83D-07 NBFU= 578 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 4.38961398e-01 4.52871422e-01 -1.72422164e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005733276 0.002722401 0.014325551 0.014793666 0.003776181 -0.001276447 -0.004489859 0.008710377 0.011132716 0.010466001 0.000450968 -0.003921920 -0.004166829 0.014079925 0.011789309 -0.011000622 -0.010283322 -0.004265546 -0.000699047 0.001623560 -0.002276428 0.010143028 -0.004633391 -0.008179000 0.001666302 0.005519729 -0.000032739 -0.005674340 -0.000615980 -0.001374815 0.003437859 -0.002326004 -0.004493807 0.004118452 0.000184874 0.000829588 0.001018795 -0.003073851 -0.000715664 -0.002272829 -0.001863704 -0.000751847 0.009734973 -0.009316970 -0.010148108 0.003664021 -0.000301069 -0.005885023 -0.001394746 -0.002105107 -0.004253680 -0.015864972 0.001085969 0.006079077 0.002736048 0.001982092 0.003754801 0.001042336 -0.001458823 -0.004724037 -0.007344693 -0.001645789 0.000782442 -0.001417048 0.000037837 0.000667479 -0.000711481 0.000080421 -0.001691732 -0.001027282 -0.000281806 0.001743838 0.001456324 -0.000451998 0.000583490 0.000339837 0.001214539 -0.001455710 0.000236883 0.000093581 0.002095943 0.000475368 -0.001891963 0.000960924 -0.000644025 -0.001434541 0.000882054 0.001143993 -0.000006377 0.001128996 -0.000887373 0.001282997 -0.001165190 -0.000870939 -0.000276870 -0.000152816 -0.002683148 -0.001535302 0.000545663 0.000505145 0.000488435 0.000098910 -0.000911130 -0.000357241 -0.000708806 -0.000624229 0.000197288 0.000354422 0.000379979 0.000219748 0.000435502 0.001058858 0.000109184 -0.000717388 0.015864972 0.004751023 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.02087763402 -1742.02087934095 -0.000001706926 -1742.02087934251 -0.000000001558 -1742.02087936171 -0.000000019205 -1742.02087936194 -0.000000000225 -1742.02087936215 -0.000000000213 -1742.02087936229 -0.000000000146 -1742.02087936222 0.000000000077 -1742.02087936215 0.000000000068 -1742.02087936220 -0.000000000050 -1742.02087936 10 1.736279336079e+03 -8.043792528125e+03 2.592317451389e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT140969S Tue Jul 6 08:54:26 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.186954 0.366736 -0.228054 0.256092 -0.118900 -0.218062 0.722256 -0.472071 -0.542819 -0.681280 -0.690842 -0.507349 -1.030301 0.703875 0.013909 0.255177 -0.722073 -0.041222 -0.405088 -0.529522 0.696471 0.170329 0.153016 0.161315 0.146151 0.159665 0.171977 0.154098 0.150805 0.164636 0.160416 0.194500 0.283217 0.193663 0.169185 0.176308 0.194067 0.182767 -0.00000 -101.56485 -101.56294 -19.12121 -14.42045 -14.35752 -14.32356 -10.25583 -10.25326 -10.25309 -10.24023 -10.23489 -10.23403 -10.21404 -10.20301 -10.20038 -10.19827 -10.19676 -10.18462 -10.15288 -10.15031 -10.14905 -9.47939 -9.47775 -7.24394 -7.24233 -7.23429 -7.23389 -7.23265 -7.23210 -1.10115 -1.02572 -0.92863 -0.91923 -0.88467 -0.87049 -0.84126 -0.81980 -0.79929 -0.76268 -0.74678 -0.69051 -0.68336 -0.68147 -0.66449 -0.64222 -0.63265 -0.61023 -0.58899 -0.55492 -0.53704 -0.53451 -0.50825 -0.49542 -0.49074 -0.47591 -0.46698 -0.46603 -0.45172 -0.44768 -0.44513 -0.43506 -0.43085 -0.41899 -0.41099 -0.39146 -0.38785 -0.38596 -0.37675 -0.37537 -0.37042 -0.36316 -0.36111 -0.34659 -0.33393 -0.33124 -0.33002 -0.32572 -0.32430 -0.31429 -0.30345 -0.29654 -0.28061 -0.27246 -0.26827 -0.25316 -0.04919 -0.03827 -0.03478 -0.01038 0.00022 0.00215 0.01247 0.01518 0.01892 0.02156 0.02445 0.03191 0.03909 0.03996 0.04348 0.04585 0.04896 0.05286 0.05738 0.06012 0.06873 0.07015 0.07293 0.07584 0.07929 0.08552 0.08660 0.09092 0.09483 0.10283 0.10314 0.10539 0.11145 0.11652 0.11728 0.11885 0.12047 0.12695 0.13050 0.13103 0.13386 0.13652 0.14063 0.14273 0.14904 0.15139 0.15657 0.15834 0.16136 0.16320 0.16899 0.17314 0.17571 0.17669 0.17743 0.18078 0.18399 0.18868 0.19191 0.19388 0.19771 0.20211 0.20426 0.20662 0.20935 0.21258 0.21343 0.21650 0.21749 0.22247 0.22635 0.22888 0.23127 0.23210 0.23519 0.23713 0.23771 0.24053 0.24366 0.24646 0.24888 0.25305 0.25611 0.26111 0.26434 0.26823 0.27177 0.27335 0.27687 0.27858 0.28275 0.28559 0.28810 0.28925 0.29211 0.29663 0.29938 0.30824 0.30969 0.31417 0.31619 0.32117 0.32421 0.33287 0.33503 0.33632 0.34783 0.35091 0.35607 0.35986 0.36172 0.36681 0.37399 0.38065 0.38637 0.39572 0.40273 0.40832 0.41954 0.42462 0.42919 0.43275 0.43753 0.44393 0.45118 0.45898 0.46793 0.47206 0.47630 0.47959 0.49034 0.49180 0.50939 0.51598 0.51825 0.52359 0.53522 0.55116 0.55248 0.56098 0.56641 0.57633 0.58410 0.58578 0.59078 0.59228 0.59821 0.60115 0.61077 0.61820 0.62133 0.62651 0.63169 0.63671 0.63902 0.64409 0.65321 0.65689 0.66415 0.66908 0.67433 0.67840 0.68169 0.69334 0.69797 0.70221 0.70599 0.70882 0.71563 0.72317 0.72792 0.73213 0.73677 0.74030 0.74624 0.74864 0.76456 0.76609 0.77110 0.77736 0.77826 0.79111 0.80014 0.80562 0.81713 0.82248 0.82681 0.84051 0.84747 0.84906 0.85878 0.86250 0.86463 0.86692 0.87672 0.88247 0.88708 0.89313 0.89536 0.90698 0.91030 0.91490 0.92540 0.93350 0.93406 0.93612 0.94451 0.94899 0.96325 0.97019 0.97475 0.98184 0.98365 0.99021 1.01114 1.01611 1.02640 1.03330 1.03952 1.05557 1.06044 1.06705 1.08198 1.09572 1.10404 1.10911 1.12719 1.12974 1.14461 1.15536 1.16290 1.17682 1.18888 1.19316 1.21399 1.22346 1.23743 1.24963 1.25366 1.26253 1.28027 1.28688 1.29840 1.31267 1.31812 1.32898 1.33616 1.35041 1.36290 1.38385 1.39107 1.42094 1.42450 1.43744 1.46180 1.46836 1.48062 1.49133 1.49772 1.51042 1.51287 1.52097 1.53683 1.54811 1.55657 1.56045 1.56732 1.56909 1.57941 1.59028 1.59772 1.60111 1.61298 1.61930 1.62240 1.63618 1.65071 1.66444 1.66845 1.67305 1.67968 1.68763 1.70060 1.71072 1.72026 1.72041 1.73190 1.73982 1.75836 1.76390 1.77258 1.77685 1.78206 1.79663 1.79762 1.80846 1.82420 1.83843 1.84207 1.84889 1.85786 1.86870 1.87605 1.88162 1.89402 1.90334 1.90572 1.92985 1.93716 1.95075 1.95388 1.96816 1.97350 1.99646 2.00913 2.01195 2.02050 2.03951 2.04377 2.05547 2.06207 2.06866 2.09000 2.10490 2.13095 2.13771 2.14521 2.15448 2.17325 2.19127 2.19418 2.21268 2.23346 2.24671 2.26326 2.27090 2.27795 2.29641 2.31520 2.32039 2.32892 2.34702 2.35794 2.36494 2.38912 2.39018 2.40913 2.43391 2.43825 2.45368 2.46097 2.47180 2.47447 2.48527 2.49563 2.51205 2.52143 2.54284 2.54758 2.55352 2.55620 2.56326 2.56553 2.57035 2.58026 2.59044 2.60171 2.60525 2.61377 2.62412 2.64278 2.65922 2.66372 2.68906 2.69239 2.69297 2.70341 2.73567 2.73876 2.75101 2.75991 2.76538 2.77039 2.77613 2.78640 2.79581 2.80233 2.82149 2.83092 2.83340 2.84310 2.84764 2.86251 2.86951 2.88365 2.89531 2.91680 2.93196 2.93606 2.95347 2.96718 3.00756 3.02055 3.04362 3.05599 3.06466 3.07837 3.10368 3.11885 3.13620 3.14004 3.15438 3.15571 3.18972 3.19454 3.22063 3.22781 3.25602 3.27375 3.30048 3.32408 3.33956 3.36270 3.46746 3.47171 3.53590 3.55410 3.56061 3.63216 3.64493 3.68416 3.70739 3.73729 3.78876 3.79722 3.80492 3.81187 3.83328 3.84030 3.84454 3.86866 3.87985 3.90764 3.92042 3.93043 4.00439 4.05219 4.06222 4.12817 4.14086 4.19503 4.26148 4.30485 4.31193 4.39997 4.47901 4.66400 4.81074 4.82092 5.14641 5.21260 5.42897 5.43720 5.68683 9.77022 9.82447 23.48805 23.72594 23.81222 23.83961 23.87820 23.92871 23.93564 23.94452 23.98960 24.00362 24.00891 24.02045 24.06354 24.14350 24.26898 25.82949 25.96685 26.10416 26.29951 26.58322 26.75063 35.49084 35.53286 35.69063 49.97912 215.76153 215.82495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.213846 0.382952 -0.253075 0.249918 -0.119461 -0.223871 0.702439 -0.447120 -0.548224 -0.677739 -0.686042 -0.582568 -1.193400 0.848165 0.013584 0.318879 -0.739664 -0.041137 -0.347615 -0.521901 0.630537 0.172831 0.153714 0.162604 0.146518 0.160467 0.172303 0.153139 0.151048 0.166357 0.161121 0.199391 0.284172 0.198747 0.173599 0.182947 0.196941 0.185598 -0.00000 4.77342438e-01 4.74426716e-01 -1.83314143e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2133 1.2059 -4.6594 4.9635 -154.6344 -141.7316 -142.5150 -3.5887 -4.8901 -1.9059 -8.3407 4.5621 3.7786 -3.5887 -4.8901 -1.9059 -14.3450 8.0090 -23.7468 2.2520 13.2480 61.5015 41.2283 0.5723 2.7008 12.7379 -7888.0561 -1927.4893 -1321.3731 -45.2011 -289.7317 -25.7480 -29.2272 -43.1450 -40.4642 -1640.3633 -1569.5381 -561.3798 -131.7428 -32.7872 -12.0513 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1742.0208794 1.411E-9 1.45E-5 -5.9583364,1.5437893,4.4145472,-4.5528712,-1.2267398,-0.5912848 C01 [X(C15H17Cl2N3O1)] 0.547887 -0.8708105 -1.6597749 -0.000000658 0.000000744 0.000017552 0.000023062 0.000008014 -0.000007168 -0.000007212 0.000005270 0.000012792 0.000027308 -0.000004615 -0.000044263 -0.000042646 -0.000041364 -0.000013550 0.000021728 0.000028408 0.000010196 -0.000000592 -0.000003441 0.000008558 0.000008121 -0.000026192 -0.000000900 -0.000001249 -0.000000822 0.000005635 -0.000004981 0.000003109 -0.000000784 -0.000003008 -0.000000860 0.000000257 -0.000021725 0.000003159 0.000002196 0.000007876 -0.000008356 -0.000009850 -0.000014292 0.000001290 0.000021810 -0.000012386 0.000013442 0.000052502 0.000017131 -0.000009171 -0.000051338 0.000002364 -0.000001460 0.000004540 0.000028007 -0.000002830 0.000002913 0.000017169 0.000015216 0.000022075 0.000023670 0.000008584 -0.000004923 -0.000054611 -0.000014818 -0.000010801 0.000000097 0.000010446 -0.000002768 -0.000003282 -0.000000102 0.000005115 -0.000000028 -0.000002460 0.000002438 -0.000005482 0.000000544 -0.000000600 -0.000001603 0.000000093 0.000007056 -0.000000295 -0.000002806 0.000000337 -0.000000140 0.000002461 0.000001700 0.000001855 0.000005059 -0.000003041 -0.000003763 0.000002589 -0.000001043 -0.000002884 -0.000000505 0.000002309 0.000006875 0.000002141 -0.000008273 -0.000001198 0.000002879 -0.000002657 0.000001695 0.000002658 -0.000007713 -0.000000400 0.000002636 -0.000003956 -0.000001111 -0.000003237 0.000003133 -0.000001097 -0.000001390 -0.000007855 -0.000002317 0.000005689 -0.000001633 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1081,.0086,2.6319;5.5525,.2277,-.4423;-1.9241,1.6697,1.1664;-2.6222,-1.0169,.1041;-3.6402,-.4982,.8522;-4.3784,-2.2418,-.3685;-1.6403,1.7068,-1.3078;-1.2321,1.0723,.0631;-1.273,3.2009,-1.236;-3.1437,1.5773,-1.6037;-.8282,1.0457,-2.4336;-1.3108,-.445,.1206;-.269,-1.2801,.1402;1.1554,-.882,.0325;-3.0936,-2.0554,-.6209;1.8794,-.2984,1.0791;1.8441,-1.1351,-1.1614;-4.6658,-1.2663,.5361;3.2226,.0469,.9489;3.1835,-.8026,-1.3236;3.8549,-.2079,-.2607;-.1826,1.3283,.2123;-1.5106,3.6932,-2.1839;-1.8265,3.7077,-.4422;-.2033,3.3364,-1.0448;-3.3851,2.1373,-2.5124;-3.7494,1.9874,-.7919;-3.4477,.5418,-1.7703;-1.0927,-.0076,-2.562;.2463,1.1036,-2.2363;-1.0233,1.5547,-3.3822;-.4562,-2.3496,.1853;-2.7788,1.2177,1.2705;-2.478,-2.6116,-1.3095;1.3095,-1.5938,-1.985;-5.6434,-1.1185,.9691;3.7573,.4989,1.7735;3.692,-.9994,-2.2586; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_E CONF2 octanol EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1081,.0086,2.6319;5.5525,.2277,-.4423;-1.9241,1.6697,1.1664;-2.6222,-1.0169,.1041;-3.6402,-.4982,.8522;-4.3784,-2.2418,-.3685;-1.6403,1.7068,-1.3078;-1.2321,1.0723,.063;-1.273,3.2009,-1.236;-3.1437,1.5773,-1.6037;-.8282,1.0457,-2.4336;-1.3108,-.445,.1206;-.269,-1.2801,.1402;1.1554,-.882,.0325;-3.0936,-2.0554,-.6209;1.8794,-.2984,1.0791;1.8441,-1.1351,-1.1614;-4.6658,-1.2663,.5361;3.2226,.0469,.9489;3.1835,-.8026,-1.3236;3.8549,-.2079,-.2607;-.1826,1.3283,.2123;-1.5106,3.6932,-2.1839;-1.8265,3.7077,-.4422;-.2033,3.3364,-1.0448;-3.3851,2.1373,-2.5124;-3.7494,1.9874,-.7919;-3.4477,.5418,-1.7703;-1.0927,-.0076,-2.562;.2463,1.1036,-2.2363;-1.0233,1.5547,-3.3822;-.4562,-2.3496,.1853;-2.7788,1.2177,1.2705;-2.478,-2.6116,-1.3095;1.3095,-1.5938,-1.985;-5.6434,-1.1185,.969;3.7573,.4989,1.7735;3.692,-.9994,-2.2586; Optimization diniconazole_E CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7608 1.762 1.4329 0.9725 1.3657 1.4308 1.3514 1.3197 1.3226 1.3611 1.5648 1.5402 1.5377 1.5376 1.5204 1.0905 1.0942 1.0923 1.0951 1.0943 1.0927 1.092 1.0936 1.094 1.0941 1.3353 1.4829 1.0867 1.4 1.4013 1.0782 1.393 1.3896 1.0837 1.0793 1.3885 1.0817 1.3908 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.2487 121.6752 109.0073 129.2791 103.1231 103.3519 106.8767 112.924 109.2251 108.8928 108.9833 109.8338 112.3044 111.2168 105.1587 115.1116 106.0046 106.1978 110.1386 111.2893 111.1685 108.1073 107.9152 108.0988 109.4107 111.5528 112.4176 107.6142 107.2888 108.3553 111.8608 111.3457 109.9125 108.0377 107.6506 107.8754 116.48 117.7275 125.7527 125.4811 118.7988 115.6373 123.664 119.0408 117.2626 110.1711 122.6739 127.1442 120.3615 117.487 122.1479 122.0004 118.7839 119.2119 114.3448 121.8759 123.7793 118.3633 120.5989 121.0373 118.5853 120.6768 120.7376 118.8947 119.4774 121.627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 85.6978 -44.9425 -159.4744 178.3244 0.3832 -43.3655 138.7935 134.1195 -43.7215 -0.4414 178.4459 -178.1777 0.7096 -0.2112 179.7706 0.2923 -178.5326 -0.0442 179.9744 60.544 -170.8283 -53.7679 -59.1713 69.4565 -173.4832 178.3065 -53.0657 63.9946 178.347 -61.7736 58.7857 -59.3738 60.5056 -178.9351 60.4259 -179.6947 -59.1354 173.4813 54.5252 -67.4264 54.9335 -64.0226 174.0258 -64.3373 176.7065 54.755 66.6532 -54.3441 -173.8212 -176.9166 62.086 -57.3911 -57.7013 -178.6986 61.8243 59.1058 -123.2491 -70.0601 107.585 172.989 -9.366 173.973 -2.5667 -3.6456 179.8146 75.6412 -106.4956 -107.7222 70.1411 -0.1774 179.111 -178.0758 1.2125 -179.2175 1.5044 -1.2181 179.5037 178.9358 -0.833 -0.3721 179.8591 0.3851 -179.422 179.6602 -0.1468 179.8191 -0.524 -0.4131 179.2438 -179.8271 0.518 -0.0202 -179.6751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00222 0.00335 0.00392 0.00408 0.00550 0.00681 0.00883 0.01224 0.01479 0.01679 0.01776 0.01875 0.02092 0.02294 0.02440 0.02458 0.02655 0.02851 0.02990 0.03171 0.03606 0.03723 0.04045 0.04453 0.04463 0.04520 0.04549 0.04647 0.04683 0.04749 0.04912 0.05179 0.05762 0.06616 0.07190 0.07279 0.07994 0.10909 0.11408 0.11659 0.11821 0.11848 0.11870 0.12016 0.12370 0.12384 0.13326 0.14055 0.14173 0.14371 0.14539 0.15306 0.15378 0.15423 0.15721 0.17435 0.17819 0.17973 0.18233 0.18548 0.19092 0.19723 0.20292 0.21435 0.22887 0.23679 0.25000 0.25139 0.25409 0.25697 0.27101 0.27404 0.28918 0.30098 0.32188 0.32701 0.32819 0.33004 0.33057 0.33107 0.33166 0.33218 0.33389 0.33816 0.34025 0.34145 0.34462 0.35318 0.35814 0.36161 0.36273 0.36396 0.36840 0.37045 0.37440 0.40439 0.40953 0.41631 0.43571 0.44378 0.46317 0.47069 0.47774 0.49654 0.50499 0.53871 0.57969 0.64061 Angle between quadratic step and forces= 73.72 degrees. 1 2 0.00042843 0.00000010 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.32748 3.32970 2.70775 1.83774 2.58080 2.70383 2.55377 2.49394 2.49930 2.57207 2.95708 2.91063 2.90586 2.90558 2.87305 2.06077 2.06775 2.06423 2.06945 2.06801 2.06493 2.06359 2.06653 2.06732 2.06753 2.52342 2.80227 2.05359 2.64564 2.64807 2.03750 2.63235 2.62590 2.04791 2.03955 2.62386 2.04420 2.62820 2.04534 1.88930 2.12363 1.90254 2.25635 1.79984 1.80383 1.86535 1.97090 1.90634 1.90054 1.90212 1.91696 1.96008 1.94110 1.83537 2.00908 1.85013 1.85350 1.92228 1.94237 1.94026 1.88683 1.88348 1.88668 1.90958 1.94696 1.96206 1.87822 1.87254 1.89116 1.95234 1.94335 1.91834 1.88561 1.87886 1.88278 2.03296 2.05473 2.19480 2.19006 2.07343 2.01825 2.15834 2.07765 2.04662 1.92285 2.14106 2.21909 2.10070 2.05053 2.13188 2.12931 2.07317 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0.00002 0.00008 0.00022 0.00022 0.00023 0.00024 0.00025 0.00026 0.00020 0.00021 0.00022 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00004 -0.00007 -0.00005 -0.00009 -0.00031 -0.00007 -0.00029 -0.00002 -0.00024 -0.00000 0.00017 0.00022 0.00040 -0.00064 -0.00075 -0.00080 -0.00091 0.00010 -0.00006 0.00021 0.00005 0.00004 0.00008 -0.00006 -0.00002 -0.00017 -0.00013 -0.00002 0.00002 0.00003 0.00004 -0.00001 0.00000 0.00006 -0.00000 0.00001 -0.00005 -0.00006 0.00000 -0.00007 -0.00001 3.32760 3.32984 2.70779 1.83773 2.58087 2.70377 2.55370 2.49385 2.49925 2.57202 2.95710 2.91062 2.90587 2.90558 2.87300 2.06076 2.06775 2.06422 2.06944 2.06800 2.06492 2.06358 2.06652 2.06732 2.06753 2.52346 2.80223 2.05357 2.64562 2.64810 2.03751 2.63235 2.62591 2.04792 2.03956 2.62384 2.04417 2.62815 2.04533 1.88928 2.12366 1.90247 2.25641 1.79987 1.80384 1.86533 1.97093 1.90637 1.90053 1.90209 1.91695 1.96005 1.94118 1.83534 2.00901 1.85006 1.85362 1.92228 1.94237 1.94026 1.88683 1.88346 1.88669 1.90956 1.94699 1.96205 1.87821 1.87256 1.89115 1.95239 1.94335 1.91833 1.88561 1.87883 1.88277 2.03295 2.05473 2.19480 2.19018 2.07343 2.01812 2.15851 2.07755 2.04655 1.92289 2.14106 2.21904 2.10070 2.05045 2.13197 2.12934 2.07316 2.08062 1.99568 2.12714 2.16037 2.06574 2.10489 2.11255 2.06966 2.10622 2.10730 2.07507 2.08523 2.12288 1.49532 -0.78473 -2.78385 3.11288 0.00661 -0.75685 2.42262 2.34159 -0.76212 -0.00757 3.11433 -3.11033 0.01157 -0.00368 3.13766 0.00498 -3.11582 -0.00070 3.14115 1.05671 -2.98147 -0.93832 -1.03271 1.21230 -3.02774 3.11203 -0.92615 1.11700 3.11296 -1.07793 1.02624 -1.03602 1.05627 -3.12275 1.05483 -3.13606 -1.03189 3.02775 0.95159 -1.17687 0.95871 -1.11745 3.03728 -1.12291 3.08412 0.95566 1.16334 -0.94849 -3.03374 -3.08778 1.08358 -1.00167 -1.00712 -3.11894 1.07899 1.03150 -2.15141 -1.22285 1.87742 3.01920 -0.16371 3.03640 -0.04463 -0.06341 3.13875 1.31955 -1.85944 -1.88091 1.22328 -0.00300 3.12602 -3.10780 0.02121 -3.12789 0.02634 -0.02132 3.13291 3.12285 -0.01466 -0.00652 3.13916 0.00675 -3.13146 3.13566 -0.00256 3.13849 -0.00915 -0.00720 3.12834 -3.13864 0.00904 -0.00042 -3.13593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.002094 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.976374e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1973.2293987206 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498969191 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.408501 0.000000 3.755122 7.782465 0.000000 4.621365 8.286965 2.972104 0.000000 5.096201 9.311820 2.782751 1.365699 0.000000 6.645977 10.233649 4.866156 2.192737 2.252816 0.000000 5.095063 7.394204 2.490731 3.221200 3.678008 4.896063 0.000000 3.634153 6.855633 1.432877 2.509694 2.981349 4.590071 1.564818 0.000000 5.551730 7.487235 2.922352 4.626634 4.862908 6.326084 1.540237 2.494074 0.000000 6.203241 8.876687 3.028188 3.149378 3.253651 4.199567 1.537716 2.586066 2.504137 0.000000 5.521314 6.734103 3.814523 3.729974 4.592192 5.260878 1.537564 2.529281 2.505426 2.516562 0.000000 3.516156 6.919131 2.437496 1.430803 2.442230 3.588642 2.603730 1.520353 3.890295 3.228470 2.996561 0.000000 3.125067 6.041756 3.534603 2.368165 3.533229 4.251001 3.591521 2.543034 4.793896 4.412521 3.513770 1.335336 0.000000 2.748202 4.559776 4.156908 3.780695 4.880324 5.712532 4.039138 3.085474 4.916979 5.216149 3.705733 2.506155 1.482895 0.000000 5.700457 8.944264 4.293969 1.351396 2.212146 1.322572 4.091248 3.703398 5.596571 3.763689 4.246774 2.514312 3.026330 4.456200 0.000000 1.760825 4.010427 4.283339 4.661646 5.527889 6.710593 4.701758 3.548540 5.248102 5.995623 4.634286 3.334224 2.541780 1.400014 5.541399 0.000000 4.029779 4.015863 5.242535 4.643581 5.876891 6.369657 4.498789 3.979246 5.340711 5.694836 3.676347 3.474605 2.485972 1.401301 5.051677 2.391862 0.000000 6.273469 10.373247 4.066260 2.103633 1.319736 1.361080 4.625291 4.181300 5.882803 3.870667 5.375152 3.479023 4.414651 5.855605 2.105503 6.638618 6.728839 0.000000 2.702786 2.719714 5.400777 6.000560 6.885114 8.046658 5.612114 4.656171 5.910331 7.027655 5.371002 4.634557 3.821772 2.444555 6.839426 1.392979 2.784028 8.007608 0.000000 4.539986 2.729591 6.196675 5.982461 7.168664 7.756640 5.437474 4.993465 5.991319 6.765768 4.554280 4.734112 3.780223 2.440959 6.439312 2.779876 1.389568 8.079901 2.426403 0.000000 3.994888 1.762001 6.241678 6.537625 7.582898 8.481511 5.912742 5.255591 6.234382 7.346570 5.312699 5.185168 4.279817 2.797800 7.198935 2.388711 2.390509 8.623118 1.388484 1.390783 0.000000 3.043430 5.876376 2.014834 3.385736 3.962451 5.539668 2.139827 1.090511 2.606363 3.482546 2.738136 2.103730 2.610833 2.590006 4.540640 2.765750 3.473163 5.190007 3.712125 4.269655 4.345734 0.000000 6.605011 8.057948 3.935782 5.353098 5.596590 6.837052 2.174884 3.463501 1.094209 2.735111 2.745435 4.740840 5.628216 5.740429 6.164078 6.170235 5.967585 6.476970 6.746293 6.556373 6.906967 3.619092 0.000000 5.634317 8.158477 2.598207 4.822116 4.759689 6.474110 2.187983 2.748463 1.092342 2.760889 3.471085 4.222226 5.257643 5.493841 5.903413 5.665384 6.119067 5.810266 6.389799 6.798442 6.902433 2.965142 1.770159 0.000000 5.129582 6.569409 3.260143 5.110988 5.487780 7.000419 2.188557 2.722534 1.095108 3.471731 2.750778 4.108982 4.766633 4.560906 6.132315 4.696856 4.919369 6.602916 5.150956 5.355297 5.444868 2.369207 1.770241 1.770792 0.000000 7.154380 9.370883 3.985896 4.168598 4.281615 4.975976 2.163484 3.521797 2.687243 1.094342 2.781299 4.231347 5.331543 6.017410 4.608912 6.822494 6.314930 4.745389 7.746734 7.293974 7.936526 4.281872 2.458183 3.030012 3.703457 0.000000 6.263732 9.473399 2.695943 3.331534 2.982197 4.296663 2.189322 2.811677 2.793248 1.092714 3.480735 3.563181 4.864028 5.741995 4.099215 6.356803 6.416668 3.631820 7.443431 7.492080 7.932699 3.763637 3.140044 2.603691 3.802463 1.765028 0.000000 6.357652 9.103094 3.495429 2.573778 2.827817 3.252702 2.199495 2.924314 3.476414 1.092004 2.748756 3.019267 4.132012 5.144500 2.862192 6.099395 5.584393 3.173771 7.220210 6.780770 7.494610 3.900002 3.722232 3.796682 4.343081 1.760782 1.771448 0.000000 5.640979 6.979045 4.171977 3.235126 4.288091 4.538656 2.193658 2.841892 3.476399 2.763533 1.093560 2.726799 3.098295 3.542558 3.459077 4.709021 3.443447 4.893879 5.563316 4.522243 5.460283 3.210813 3.743495 4.339949 3.778277 3.139809 3.764491 2.544539 0.000000 5.063768 5.669375 4.075489 4.266386 5.216330 6.005699 2.187561 2.733816 2.776329 3.480939 1.093981 3.221457 3.405164 3.149043 4.872747 3.952763 2.952973 6.118143 4.485566 3.618452 4.318021 2.496015 3.129815 3.781112 2.570537 3.785755 4.339724 3.765402 1.770181 0.000000 6.565359 7.324358 4.638404 4.617784 5.384563 5.895180 2.169569 3.485167 2.716371 2.767608 1.094091 4.043718 4.583961 4.727038 4.994421 5.635873 4.515460 6.048097 6.249785 5.243254 6.053787 3.698447 2.499335 3.731490 3.051326 2.583390 3.785287 3.082491 1.765918 1.768788 0.000000 3.740859 6.568173 4.389954 2.544503 3.743090 3.962613 4.481800 3.510860 5.787559 5.083775 4.304142 2.088585 1.086712 2.185043 2.773542 3.234329 2.929110 4.360942 4.456395 4.232866 4.834377 3.688183 6.575790 6.241977 5.823080 5.999112 5.532653 4.597190 3.665791 4.275789 5.319135 0.000000 4.292295 8.563040 0.972490 2.525560 1.965045 4.148898 2.860644 1.967632 3.533143 2.919567 4.189907 2.498377 3.716984 4.628149 3.793358 4.902462 5.728970 3.204751 6.122994 6.808807 6.955840 2.805798 4.435049 3.168634 4.059920 3.940059 2.405874 3.186065 4.362640 4.632758 4.984328 4.392962 0.000000 5.938033 8.561686 4.976526 2.135887 3.238839 2.152630 4.398902 4.123916 5.936524 4.251685 4.166686 2.846369 2.958715 4.241906 1.078200 5.481090 4.569658 3.162691 6.683116 5.943440 6.854416 4.806988 6.438257 6.411658 6.373616 4.982181 4.799474 3.331146 3.204466 4.699253 4.875493 2.528010 4.627124 0.000000 4.891228 4.868374 5.571120 4.489451 5.809464 5.948537 4.478213 4.214495 5.497287 5.480228 3.426108 3.552360 2.665754 2.144878 4.632599 3.375073 1.083708 6.493649 3.867732 2.138969 3.372389 3.948813 5.995455 6.349849 5.242147 6.019888 6.311984 5.218984 2.935901 2.910248 4.160283 2.898093 5.934416 3.979572 0.000000 7.044016 11.364522 4.652549 3.144188 2.100218 2.156591 5.402889 5.007975 6.528366 4.487227 6.280775 4.465962 5.440313 6.867050 3.147510 7.568104 7.784629 1.079281 8.942229 9.125172 9.620748 6.031552 7.083379 6.312862 7.314129 5.274591 4.041655 3.883554 5.866114 7.064016 6.886567 5.388571 3.708699 4.176182 7.569296 0.000000 2.827663 2.864607 5.832461 6.766303 7.521114 8.848147 6.331541 5.305530 6.454679 7.758450 6.247068 5.413721 4.695061 3.421674 7.693653 2.155133 3.865745 8.694632 1.081742 3.408081 2.155664 4.318406 7.322268 6.810671 5.628611 8.489293 8.071472 8.029500 6.524973 5.363919 7.109927 5.328182 6.594793 7.619614 4.949451 9.572682 0.000000 5.622233 2.875102 7.098897 6.741755 7.980584 8.381356 6.054850 5.824783 6.583313 7.334536 4.964385 5.567369 4.639183 3.420070 7.059828 3.862222 2.153376 8.816708 3.406303 1.082346 2.155110 5.151292 7.006646 7.477274 5.953673 7.745235 8.151473 7.320422 4.895775 4.036799 5.479093 5.000282 7.696849 6.447338 2.470715 9.878272 4.301908 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2479,-1.8142,1.9315;5.5949,.4457,-.3595;-1.7968,.3789,2.0746;-2.5808,-.9016,-.4904;-3.564,-1.0276,.449;-4.3747,-1.5038,-1.5982;-1.5919,2.0711,.2585;-1.1523,.6829,.8315;-1.1936,3.1319,1.3018;-3.1063,2.1633,.008;-.8293,2.3439,-1.0484;-1.2586,-.4799,-.1422;-.2332,-1.104,-.7271;1.1945,-.7266,-.5918;-3.0953,-1.1869,-1.707;1.9629,-.9926,.5479;1.8394,-.1068,-1.6705;-4.614,-1.3913,-.263;3.3076,-.6397,.6341;3.1792,.258,-1.6164;3.8958,-.0111,-.4553;-.0939,.7798,1.0753;-1.4517,4.1318,.94;-1.7113,2.9698,2.2499;-.1158,3.1114,1.4949;-3.3657,3.1869,-.2793;-3.6775,1.9171,.9063;-3.4355,1.5063,-.7997;-1.1182,1.6483,-1.8412;.2519,2.2619,-.9031;-1.0449,3.3569,-1.4011;-.4396,-1.9277,-1.4052;-2.6565,-.0318,1.8795;-2.513,-1.1316,-2.6127;1.2699,.1031,-2.5683;-5.5741,-1.5798,.1925;3.8773,-.8554,1.5281;3.6535,.7442,-2.4591; 0.4615418 0.1473846 0.1398183 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.09D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.83D-07 NBFU= 578 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02087936228 -1742.02087936 1 1.736279336201e+03 -8.043792527844e+03 2.592317450986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11745 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.19D-14 1.00D-09 XBig12= 2.88D+02 8.21D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.19D-14 1.00D-09 XBig12= 4.96D+01 8.77D-01. 114 vectors produced by pass 2 Test12= 4.19D-14 1.00D-09 XBig12= 4.07D-01 4.75D-02. 114 vectors produced by pass 3 Test12= 4.19D-14 1.00D-09 XBig12= 2.73D-03 3.67D-03. 114 vectors produced by pass 4 Test12= 4.19D-14 1.00D-09 XBig12= 8.31D-06 2.43D-04. 103 vectors produced by pass 5 Test12= 4.19D-14 1.00D-09 XBig12= 1.72D-08 1.20D-05. 48 vectors produced by pass 6 Test12= 4.19D-14 1.00D-09 XBig12= 2.80D-11 3.74D-07. 3 vectors produced by pass 7 Test12= 4.19D-14 1.00D-09 XBig12= 3.70D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 724 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.328 27.884 237.513 -6.170 -12.912 292.658 408.645 31.597 261.575 -6.934 -18.499 348.444 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT128677S Tue Jul 6 11:08:54 2021 -101.56485 -101.56294 -19.12121 -14.42045 -14.35752 -14.32356 -10.25583 -10.25326 -10.25309 -10.24023 -10.23489 -10.23403 -10.21404 -10.20301 -10.20038 -10.19827 -10.19676 -10.18462 -10.15288 -10.15031 -10.14905 -9.47939 -9.47775 -7.24394 -7.24233 -7.23429 -7.23389 -7.23265 -7.23210 -1.10115 -1.02572 -0.92863 -0.91923 -0.88467 -0.87049 -0.84126 -0.81980 -0.79929 -0.76268 -0.74678 -0.69051 -0.68336 -0.68147 -0.66449 -0.64222 -0.63265 -0.61023 -0.58899 -0.55492 -0.53704 -0.53451 -0.50825 -0.49542 -0.49074 -0.47591 -0.46698 -0.46603 -0.45172 -0.44768 -0.44513 -0.43506 -0.43085 -0.41899 -0.41099 -0.39146 -0.38785 -0.38596 -0.37675 -0.37537 -0.37042 -0.36316 -0.36111 -0.34659 -0.33393 -0.33124 -0.33002 -0.32572 -0.32430 -0.31429 -0.30345 -0.29654 -0.28061 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2.65922 2.66372 2.68906 2.69239 2.69297 2.70341 2.73567 2.73876 2.75101 2.75991 2.76538 2.77039 2.77613 2.78640 2.79581 2.80233 2.82149 2.83092 2.83340 2.84310 2.84764 2.86251 2.86951 2.88365 2.89531 2.91680 2.93196 2.93606 2.95347 2.96718 3.00756 3.02055 3.04362 3.05599 3.06466 3.07837 3.10368 3.11885 3.13620 3.14004 3.15438 3.15571 3.18972 3.19454 3.22063 3.22781 3.25602 3.27375 3.30048 3.32408 3.33956 3.36270 3.46746 3.47171 3.53590 3.55410 3.56061 3.63216 3.64493 3.68416 3.70739 3.73729 3.78876 3.79722 3.80492 3.81187 3.83328 3.84030 3.84454 3.86866 3.87985 3.90764 3.92042 3.93043 4.00439 4.05219 4.06222 4.12817 4.14086 4.19503 4.26148 4.30485 4.31193 4.39997 4.47901 4.66400 4.81074 4.82092 5.14641 5.21260 5.42897 5.43720 5.68683 9.77022 9.82447 23.48805 23.72594 23.81222 23.83961 23.87820 23.92871 23.93564 23.94452 23.98960 24.00362 24.00891 24.02045 24.06354 24.14350 24.26898 25.82949 25.96685 26.10416 26.29951 26.58322 26.75063 35.49084 35.53286 35.69063 49.97912 215.76153 215.82495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.213846 0.382952 -0.253075 0.249918 -0.119461 -0.223871 0.702439 -0.447120 -0.548224 -0.677739 -0.686042 -0.582568 -1.193400 0.848165 0.013584 0.318879 -0.739664 -0.041137 -0.347615 -0.521901 0.630537 0.172831 0.153714 0.162604 0.146518 0.160467 0.172303 0.153139 0.151048 0.166357 0.161121 0.199391 0.284172 0.198747 0.173599 0.182947 0.196941 0.185598 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N N N C C C C C C C C C C C C C C C 0.213846 0.382952 0.031097 0.249918 -0.119461 -0.223871 0.702439 -0.274290 -0.085388 -0.191830 -0.207517 -0.582568 -0.994009 0.848165 0.212331 0.318879 -0.566064 0.141810 -0.150675 -0.336303 0.630537 -0.00000 4.77342391e-01 4.74426670e-01 -1.83314142e+00 3.88328307e+02 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1742.0208794 4.997E-9 1.45E-5 0.299212 0.3193245 -1741.7015548 -1741.7006106 -1741.7711924 -5.9583366,1.5437893,4.4145473,-4.5528711,-1.2267399,-0.591285 C01 [X(C15H17Cl2N3O1)] 0.5478869 -0.8708106 -1.6597749 -0.2818896 0.0351162 0.3025801 0.0359964 -0.1105669 -0.1424804 0.3673015 -0.1392954 -0.8436197 -1.126974 -0.2140349 0.1278349 -0.2709325 -0.1465371 0.0143377 0.1102703 0.0069202 -0.1494232 -0.8617483 0.074331 0.3106275 0.1835818 -0.8968206 -0.0910825 0.3064347 -0.0803431 -1.0697769 -1.0366212 -0.3322051 -0.0955283 -0.4066638 -0.2961777 0.048753 -0.0800101 0.1037454 0.0079899 -0.0272965 -0.0498118 -0.0435188 -0.448104 -0.6705989 -0.1988064 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Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF2/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction diniconazole_E CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1973.2293987206 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498969191 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.408501 0.000000 3.755122 7.782465 0.000000 4.621365 8.286965 2.972104 0.000000 5.096201 9.311820 2.782751 1.365699 0.000000 6.645977 10.233649 4.866156 2.192737 2.252816 0.000000 5.095063 7.394204 2.490731 3.221200 3.678008 4.896063 0.000000 3.634153 6.855633 1.432877 2.509694 2.981349 4.590071 1.564818 0.000000 5.551730 7.487235 2.922352 4.626634 4.862908 6.326084 1.540237 2.494074 0.000000 6.203241 8.876687 3.028188 3.149378 3.253651 4.199567 1.537716 2.586066 2.504137 0.000000 5.521314 6.734103 3.814523 3.729974 4.592192 5.260878 1.537564 2.529281 2.505426 2.516562 0.000000 3.516156 6.919131 2.437496 1.430803 2.442230 3.588642 2.603730 1.520353 3.890295 3.228470 2.996561 0.000000 3.125067 6.041756 3.534603 2.368165 3.533229 4.251001 3.591521 2.543034 4.793896 4.412521 3.513770 1.335336 0.000000 2.748202 4.559776 4.156908 3.780695 4.880324 5.712532 4.039138 3.085474 4.916979 5.216149 3.705733 2.506155 1.482895 0.000000 5.700457 8.944264 4.293969 1.351396 2.212146 1.322572 4.091248 3.703398 5.596571 3.763689 4.246774 2.514312 3.026330 4.456200 0.000000 1.760825 4.010427 4.283339 4.661646 5.527889 6.710593 4.701758 3.548540 5.248102 5.995623 4.634286 3.334224 2.541780 1.400014 5.541399 0.000000 4.029779 4.015863 5.242535 4.643581 5.876891 6.369657 4.498789 3.979246 5.340711 5.694836 3.676347 3.474605 2.485972 1.401301 5.051677 2.391862 0.000000 6.273469 10.373247 4.066260 2.103633 1.319736 1.361080 4.625291 4.181300 5.882803 3.870667 5.375152 3.479023 4.414651 5.855605 2.105503 6.638618 6.728839 0.000000 2.702786 2.719714 5.400777 6.000560 6.885114 8.046658 5.612114 4.656171 5.910331 7.027655 5.371002 4.634557 3.821772 2.444555 6.839426 1.392979 2.784028 8.007608 0.000000 4.539986 2.729591 6.196675 5.982461 7.168664 7.756640 5.437474 4.993465 5.991319 6.765768 4.554280 4.734112 3.780223 2.440959 6.439312 2.779876 1.389568 8.079901 2.426403 0.000000 3.994888 1.762001 6.241678 6.537625 7.582898 8.481511 5.912742 5.255591 6.234382 7.346570 5.312699 5.185168 4.279817 2.797800 7.198935 2.388711 2.390509 8.623118 1.388484 1.390783 0.000000 3.043430 5.876376 2.014834 3.385736 3.962451 5.539668 2.139827 1.090511 2.606363 3.482546 2.738136 2.103730 2.610833 2.590006 4.540640 2.765750 3.473163 5.190007 3.712125 4.269655 4.345734 0.000000 6.605011 8.057948 3.935782 5.353098 5.596590 6.837052 2.174884 3.463501 1.094209 2.735111 2.745435 4.740840 5.628216 5.740429 6.164078 6.170235 5.967585 6.476970 6.746293 6.556373 6.906967 3.619092 0.000000 5.634317 8.158477 2.598207 4.822116 4.759689 6.474110 2.187983 2.748463 1.092342 2.760889 3.471085 4.222226 5.257643 5.493841 5.903413 5.665384 6.119067 5.810266 6.389799 6.798442 6.902433 2.965142 1.770159 0.000000 5.129582 6.569409 3.260143 5.110988 5.487780 7.000419 2.188557 2.722534 1.095108 3.471731 2.750778 4.108982 4.766633 4.560906 6.132315 4.696856 4.919369 6.602916 5.150956 5.355297 5.444868 2.369207 1.770241 1.770792 0.000000 7.154380 9.370883 3.985896 4.168598 4.281615 4.975976 2.163484 3.521797 2.687243 1.094342 2.781299 4.231347 5.331543 6.017410 4.608912 6.822494 6.314930 4.745389 7.746734 7.293974 7.936526 4.281872 2.458183 3.030012 3.703457 0.000000 6.263732 9.473399 2.695943 3.331534 2.982197 4.296663 2.189322 2.811677 2.793248 1.092714 3.480735 3.563181 4.864028 5.741995 4.099215 6.356803 6.416668 3.631820 7.443431 7.492080 7.932699 3.763637 3.140044 2.603691 3.802463 1.765028 0.000000 6.357652 9.103094 3.495429 2.573778 2.827817 3.252702 2.199495 2.924314 3.476414 1.092004 2.748756 3.019267 4.132012 5.144500 2.862192 6.099395 5.584393 3.173771 7.220210 6.780770 7.494610 3.900002 3.722232 3.796682 4.343081 1.760782 1.771448 0.000000 5.640979 6.979045 4.171977 3.235126 4.288091 4.538656 2.193658 2.841892 3.476399 2.763533 1.093560 2.726799 3.098295 3.542558 3.459077 4.709021 3.443447 4.893879 5.563316 4.522243 5.460283 3.210813 3.743495 4.339949 3.778277 3.139809 3.764491 2.544539 0.000000 5.063768 5.669375 4.075489 4.266386 5.216330 6.005699 2.187561 2.733816 2.776329 3.480939 1.093981 3.221457 3.405164 3.149043 4.872747 3.952763 2.952973 6.118143 4.485566 3.618452 4.318021 2.496015 3.129815 3.781112 2.570537 3.785755 4.339724 3.765402 1.770181 0.000000 6.565359 7.324358 4.638404 4.617784 5.384563 5.895180 2.169569 3.485167 2.716371 2.767608 1.094091 4.043718 4.583961 4.727038 4.994421 5.635873 4.515460 6.048097 6.249785 5.243254 6.053787 3.698447 2.499335 3.731490 3.051326 2.583390 3.785287 3.082491 1.765918 1.768788 0.000000 3.740859 6.568173 4.389954 2.544503 3.743090 3.962613 4.481800 3.510860 5.787559 5.083775 4.304142 2.088585 1.086712 2.185043 2.773542 3.234329 2.929110 4.360942 4.456395 4.232866 4.834377 3.688183 6.575790 6.241977 5.823080 5.999112 5.532653 4.597190 3.665791 4.275789 5.319135 0.000000 4.292295 8.563040 0.972490 2.525560 1.965045 4.148898 2.860644 1.967632 3.533143 2.919567 4.189907 2.498377 3.716984 4.628149 3.793358 4.902462 5.728970 3.204751 6.122994 6.808807 6.955840 2.805798 4.435049 3.168634 4.059920 3.940059 2.405874 3.186065 4.362640 4.632758 4.984328 4.392962 0.000000 5.938033 8.561686 4.976526 2.135887 3.238839 2.152630 4.398902 4.123916 5.936524 4.251685 4.166686 2.846369 2.958715 4.241906 1.078200 5.481090 4.569658 3.162691 6.683116 5.943440 6.854416 4.806988 6.438257 6.411658 6.373616 4.982181 4.799474 3.331146 3.204466 4.699253 4.875493 2.528010 4.627124 0.000000 4.891228 4.868374 5.571120 4.489451 5.809464 5.948537 4.478213 4.214495 5.497287 5.480228 3.426108 3.552360 2.665754 2.144878 4.632599 3.375073 1.083708 6.493649 3.867732 2.138969 3.372389 3.948813 5.995455 6.349849 5.242147 6.019888 6.311984 5.218984 2.935901 2.910248 4.160283 2.898093 5.934416 3.979572 0.000000 7.044016 11.364522 4.652549 3.144188 2.100218 2.156591 5.402889 5.007975 6.528366 4.487227 6.280775 4.465962 5.440313 6.867050 3.147510 7.568104 7.784629 1.079281 8.942229 9.125172 9.620748 6.031552 7.083379 6.312862 7.314129 5.274591 4.041655 3.883554 5.866114 7.064016 6.886567 5.388571 3.708699 4.176182 7.569296 0.000000 2.827663 2.864607 5.832461 6.766303 7.521114 8.848147 6.331541 5.305530 6.454679 7.758450 6.247068 5.413721 4.695061 3.421674 7.693653 2.155133 3.865745 8.694632 1.081742 3.408081 2.155664 4.318406 7.322268 6.810671 5.628611 8.489293 8.071472 8.029500 6.524973 5.363919 7.109927 5.328182 6.594793 7.619614 4.949451 9.572682 0.000000 5.622233 2.875102 7.098897 6.741755 7.980584 8.381356 6.054850 5.824783 6.583313 7.334536 4.964385 5.567369 4.639183 3.420070 7.059828 3.862222 2.153376 8.816708 3.406303 1.082346 2.155110 5.151292 7.006646 7.477274 5.953673 7.745235 8.151473 7.320422 4.895775 4.036799 5.479093 5.000282 7.696849 6.447338 2.470715 9.878272 4.301908 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 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0.4615418 0.1473846 0.1398183 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.09D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.83D-07 NBFU= 578 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02087936238 -1742.02087936227 0.000000000108 -1742.02087936 2 1.736279336115e+03 -8.043792527922e+03 2.592317451150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1831.500S Tue Jul 6 11:10:54 2021 -101.56485 -101.56294 -19.12121 -14.42045 -14.35752 -14.32356 -10.25583 -10.25326 -10.25309 -10.24023 -10.23489 -10.23403 -10.21404 -10.20301 -10.20038 -10.19827 -10.19676 -10.18462 -10.15288 -10.15031 -10.14905 -9.47939 -9.47775 -7.24394 -7.24233 -7.23429 -7.23389 -7.23265 -7.23210 -1.10115 -1.02572 -0.92863 -0.91923 -0.88467 -0.87049 -0.84126 -0.81980 -0.79929 -0.76268 -0.74678 -0.69051 -0.68336 -0.68147 -0.66449 -0.64222 -0.63265 -0.61023 -0.58899 -0.55492 -0.53704 -0.53451 -0.50825 -0.49542 -0.49074 -0.47591 -0.46698 -0.46603 -0.45172 -0.44768 -0.44513 -0.43506 -0.43085 -0.41899 -0.41099 -0.39146 -0.38785 -0.38596 -0.37675 -0.37537 -0.37042 -0.36316 -0.36111 -0.34659 -0.33393 -0.33124 -0.33002 -0.32572 -0.32430 -0.31429 -0.30345 -0.29654 -0.28061 -0.27246 -0.26827 -0.25316 -0.04919 -0.03827 -0.03478 -0.01038 0.00022 0.00215 0.01247 0.01518 0.01892 0.02156 0.02445 0.03191 0.03909 0.03996 0.04348 0.04585 0.04896 0.05286 0.05738 0.06012 0.06873 0.07015 0.07293 0.07584 0.07929 0.08552 0.08660 0.09092 0.09483 0.10283 0.10314 0.10539 0.11145 0.11652 0.11728 0.11885 0.12047 0.12695 0.13050 0.13103 0.13386 0.13652 0.14063 0.14273 0.14904 0.15139 0.15657 0.15834 0.16136 0.16320 0.16899 0.17314 0.17571 0.17669 0.17743 0.18078 0.18399 0.18868 0.19191 0.19388 0.19771 0.20211 0.20426 0.20662 0.20935 0.21258 0.21343 0.21650 0.21749 0.22247 0.22635 0.22888 0.23127 0.23210 0.23519 0.23713 0.23771 0.24053 0.24366 0.24646 0.24888 0.25305 0.25611 0.26111 0.26434 0.26823 0.27177 0.27335 0.27687 0.27858 0.28275 0.28559 0.28810 0.28925 0.29211 0.29663 0.29938 0.30824 0.30969 0.31417 0.31619 0.32117 0.32421 0.33287 0.33503 0.33632 0.34783 0.35091 0.35607 0.35986 0.36172 0.36681 0.37399 0.38065 0.38637 0.39572 0.40273 0.40832 0.41954 0.42462 0.42919 0.43275 0.43753 0.44393 0.45118 0.45898 0.46793 0.47206 0.47630 0.47959 0.49034 0.49180 0.50939 0.51598 0.51825 0.52359 0.53522 0.55116 0.55248 0.56098 0.56641 0.57633 0.58410 0.58578 0.59078 0.59228 0.59821 0.60115 0.61077 0.61820 0.62133 0.62651 0.63169 0.63671 0.63902 0.64409 0.65321 0.65689 0.66415 0.66908 0.67433 0.67840 0.68169 0.69334 0.69797 0.70221 0.70599 0.70882 0.71563 0.72317 0.72792 0.73213 0.73677 0.74030 0.74624 0.74864 0.76456 0.76609 0.77110 0.77736 0.77826 0.79111 0.80014 0.80562 0.81713 0.82248 0.82681 0.84051 0.84747 0.84906 0.85878 0.86250 0.86463 0.86692 0.87672 0.88247 0.88708 0.89313 0.89536 0.90698 0.91030 0.91490 0.92540 0.93350 0.93406 0.93612 0.94451 0.94899 0.96325 0.97019 0.97475 0.98184 0.98365 0.99021 1.01114 1.01611 1.02640 1.03330 1.03952 1.05557 1.06044 1.06705 1.08198 1.09572 1.10404 1.10911 1.12719 1.12974 1.14461 1.15536 1.16290 1.17682 1.18888 1.19316 1.21399 1.22346 1.23743 1.24963 1.25366 1.26253 1.28027 1.28688 1.29840 1.31267 1.31812 1.32898 1.33616 1.35041 1.36290 1.38385 1.39107 1.42094 1.42450 1.43744 1.46180 1.46836 1.48062 1.49133 1.49772 1.51042 1.51287 1.52097 1.53683 1.54811 1.55657 1.56045 1.56732 1.56909 1.57941 1.59028 1.59772 1.60111 1.61298 1.61930 1.62240 1.63618 1.65071 1.66444 1.66845 1.67305 1.67968 1.68763 1.70060 1.71072 1.72026 1.72041 1.73190 1.73982 1.75836 1.76390 1.77258 1.77685 1.78206 1.79663 1.79762 1.80846 1.82420 1.83843 1.84207 1.84889 1.85786 1.86870 1.87605 1.88162 1.89402 1.90334 1.90572 1.92985 1.93716 1.95075 1.95388 1.96816 1.97350 1.99646 2.00913 2.01195 2.02050 2.03951 2.04377 2.05547 2.06207 2.06866 2.09000 2.10490 2.13095 2.13771 2.14521 2.15448 2.17325 2.19127 2.19418 2.21268 2.23346 2.24671 2.26326 2.27090 2.27795 2.29641 2.31520 2.32039 2.32892 2.34702 2.35794 2.36494 2.38912 2.39018 2.40913 2.43391 2.43825 2.45368 2.46097 2.47180 2.47447 2.48527 2.49563 2.51205 2.52143 2.54284 2.54758 2.55352 2.55620 2.56326 2.56553 2.57035 2.58026 2.59044 2.60171 2.60525 2.61377 2.62412 2.64278 2.65922 2.66372 2.68906 2.69239 2.69297 2.70341 2.73567 2.73876 2.75101 2.75991 2.76538 2.77039 2.77613 2.78640 2.79581 2.80233 2.82149 2.83092 2.83340 2.84310 2.84764 2.86251 2.86951 2.88365 2.89531 2.91680 2.93196 2.93606 2.95347 2.96718 3.00756 3.02055 3.04362 3.05599 3.06466 3.07837 3.10368 3.11885 3.13620 3.14004 3.15438 3.15571 3.18972 3.19454 3.22063 3.22781 3.25602 3.27375 3.30048 3.32408 3.33956 3.36270 3.46746 3.47171 3.53590 3.55410 3.56061 3.63216 3.64493 3.68416 3.70739 3.73729 3.78876 3.79722 3.80492 3.81187 3.83328 3.84030 3.84454 3.86866 3.87985 3.90764 3.92042 3.93043 4.00439 4.05219 4.06222 4.12817 4.14086 4.19503 4.26148 4.30485 4.31193 4.39997 4.47901 4.66400 4.81074 4.82092 5.14641 5.21260 5.42897 5.43720 5.68683 9.77022 9.82447 23.48805 23.72594 23.81222 23.83961 23.87820 23.92871 23.93564 23.94452 23.98960 24.00362 24.00891 24.02045 24.06354 24.14350 24.26898 25.82949 25.96685 26.10416 26.29951 26.58322 26.75063 35.49084 35.53286 35.69063 49.97912 215.76153 215.82495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.213846 0.382952 -0.253075 0.249918 -0.119461 -0.223871 0.702439 -0.447120 -0.548224 -0.677739 -0.686042 -0.582568 -1.193400 0.848165 0.013584 0.318879 -0.739664 -0.041137 -0.347615 -0.521901 0.630537 0.172831 0.153714 0.162604 0.146518 0.160467 0.172303 0.153139 0.151048 0.166357 0.161121 0.199391 0.284172 0.198747 0.173599 0.182947 0.196941 0.185598 -0.00000 1.2133 1.2059 -4.6594 4.9635 -154.6344 -141.7316 -142.5150 -3.5887 -4.8901 -1.9059 -8.3407 4.5621 3.7786 -3.5887 -4.8901 -1.9059 -14.3450 8.0090 -23.7468 2.2520 13.2480 61.5015 41.2283 0.5723 2.7008 12.7379 -7888.0561 -1927.4893 -1321.3731 -45.2011 -289.7317 -25.7480 -29.2272 -43.1450 -40.4642 -1640.3633 -1569.5381 -561.3798 -131.7428 -32.7872 -12.0513 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Wavefunction diniconazole_E CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0208794 RMSD=8.658e-10 Dipole=0.547887,-0.8708106,-1.6597749 Quadrupole=-5.9583366,1.5437893,4.4145473,-4.5528712,-1.2267399,-0.5912849 PG=C01 [X(C15H17Cl2N3O1)] 0 1.1081259286 0.0086155263 2.6319390603 0 5.5525408075 0.2276913981 -0.4423188686 0 -1.9240537134 1.6696599463 1.1664152467 0 -2.6221955318 -1.0168676815 0.1040747952 0 -3.6402403644 -0.498216878 0.8522196722 0 -4.3784000794 -2.2418284157 -0.3684852718 0 -1.6403216802 1.7068425354 -1.3078228216 0 -1.2320752516 1.0722586084 0.0630504716 0 -1.2730475136 3.2009238101 -1.2359921669 0 -3.1437280253 1.5773437463 -1.6037463928 0 -0.8281836385 1.0457183285 -2.4336336107 0 -1.3107656469 -0.4449638755 0.1206483146 0 -0.2689814589 -1.2800852164 0.1401791033 0 1.1554144746 -0.8819955214 0.0324795671 0 -3.0935862864 -2.0553923332 -0.6208593445 0 1.8793763507 -0.2984052915 1.0790652953 0 1.8440602818 -1.1351190931 -1.1613959093 0 -4.6658208766 -1.2663053241 0.5361039901 0 3.2225770869 0.0469262234 0.9488817151 0 3.1834550972 -0.8025510574 -1.3236259927 0 3.8549244071 -0.207920572 -0.2606961333 0 -0.182608052 1.3283229987 0.2122603382 0 -1.5105614328 3.6932457981 -2.1838838931 0 -1.8265163946 3.7076715421 -0.4422099666 0 -0.2033112641 3.336442767 -1.0447868243 0 -3.3850916422 2.1373391233 -2.5124448282 0 -3.7494193854 1.98740031 -0.7919481513 0 -3.4476825082 0.5418091301 -1.7703397218 0 -1.09266018 -0.0075853415 -2.5619922196 0 0.246302646 1.1035699068 -2.2363340725 0 -1.0233262658 1.5547371568 -3.3822406244 0 -0.4561601313 -2.3496031061 0.1853414151 0 -2.7788289335 1.2177091338 1.2705161151 0 -2.4779696568 -2.6115696321 -1.3094805952 0 1.3094999882 -1.5938294916 -1.9849572111 0 -5.6433538943 -1.1185404704 0.9690503869 0 3.7573465499 0.4988586412 1.773469507 0 3.6919847505 -0.9994100197 -2.2585685983 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1081,.0086,2.6319;5.5525,.2277,-.4423;-1.9241,1.6697,1.1664;-2.6222,-1.0169,.1041;-3.6402,-.4982,.8522;-4.3784,-2.2418,-.3685;-1.6403,1.7068,-1.3078;-1.2321,1.0723,.063;-1.273,3.2009,-1.236;-3.1437,1.5773,-1.6037;-.8282,1.0457,-2.4336;-1.3108,-.445,.1206;-.269,-1.2801,.1402;1.1554,-.882,.0325;-3.0936,-2.0554,-.6209;1.8794,-.2984,1.0791;1.8441,-1.1351,-1.1614;-4.6658,-1.2663,.5361;3.2226,.0469,.9489;3.1835,-.8026,-1.3236;3.8549,-.2079,-.2607;-.1826,1.3283,.2123;-1.5106,3.6932,-2.1839;-1.8265,3.7077,-.4422;-.2033,3.3364,-1.0448;-3.3851,2.1373,-2.5124;-3.7494,1.9874,-.7919;-3.4477,.5418,-1.7703;-1.0927,-.0076,-2.562;.2463,1.1036,-2.2363;-1.0233,1.5547,-3.3822;-.4562,-2.3496,.1853;-2.7788,1.2177,1.2705;-2.478,-2.6116,-1.3095;1.3095,-1.5938,-1.985;-5.6434,-1.1185,.969;3.7573,.4989,1.7735;3.692,-.9994,-2.2586; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF2/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum diniconazole_E CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1973.2293987206 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498969191 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.408501 0.000000 3.755122 7.782465 0.000000 4.621365 8.286965 2.972104 0.000000 5.096201 9.311820 2.782751 1.365699 0.000000 6.645977 10.233649 4.866156 2.192737 2.252816 0.000000 5.095063 7.394204 2.490731 3.221200 3.678008 4.896063 0.000000 3.634153 6.855633 1.432877 2.509694 2.981349 4.590071 1.564818 0.000000 5.551730 7.487235 2.922352 4.626634 4.862908 6.326084 1.540237 2.494074 0.000000 6.203241 8.876687 3.028188 3.149378 3.253651 4.199567 1.537716 2.586066 2.504137 0.000000 5.521314 6.734103 3.814523 3.729974 4.592192 5.260878 1.537564 2.529281 2.505426 2.516562 0.000000 3.516156 6.919131 2.437496 1.430803 2.442230 3.588642 2.603730 1.520353 3.890295 3.228470 2.996561 0.000000 3.125067 6.041756 3.534603 2.368165 3.533229 4.251001 3.591521 2.543034 4.793896 4.412521 3.513770 1.335336 0.000000 2.748202 4.559776 4.156908 3.780695 4.880324 5.712532 4.039138 3.085474 4.916979 5.216149 3.705733 2.506155 1.482895 0.000000 5.700457 8.944264 4.293969 1.351396 2.212146 1.322572 4.091248 3.703398 5.596571 3.763689 4.246774 2.514312 3.026330 4.456200 0.000000 1.760825 4.010427 4.283339 4.661646 5.527889 6.710593 4.701758 3.548540 5.248102 5.995623 4.634286 3.334224 2.541780 1.400014 5.541399 0.000000 4.029779 4.015863 5.242535 4.643581 5.876891 6.369657 4.498789 3.979246 5.340711 5.694836 3.676347 3.474605 2.485972 1.401301 5.051677 2.391862 0.000000 6.273469 10.373247 4.066260 2.103633 1.319736 1.361080 4.625291 4.181300 5.882803 3.870667 5.375152 3.479023 4.414651 5.855605 2.105503 6.638618 6.728839 0.000000 2.702786 2.719714 5.400777 6.000560 6.885114 8.046658 5.612114 4.656171 5.910331 7.027655 5.371002 4.634557 3.821772 2.444555 6.839426 1.392979 2.784028 8.007608 0.000000 4.539986 2.729591 6.196675 5.982461 7.168664 7.756640 5.437474 4.993465 5.991319 6.765768 4.554280 4.734112 3.780223 2.440959 6.439312 2.779876 1.389568 8.079901 2.426403 0.000000 3.994888 1.762001 6.241678 6.537625 7.582898 8.481511 5.912742 5.255591 6.234382 7.346570 5.312699 5.185168 4.279817 2.797800 7.198935 2.388711 2.390509 8.623118 1.388484 1.390783 0.000000 3.043430 5.876376 2.014834 3.385736 3.962451 5.539668 2.139827 1.090511 2.606363 3.482546 2.738136 2.103730 2.610833 2.590006 4.540640 2.765750 3.473163 5.190007 3.712125 4.269655 4.345734 0.000000 6.605011 8.057948 3.935782 5.353098 5.596590 6.837052 2.174884 3.463501 1.094209 2.735111 2.745435 4.740840 5.628216 5.740429 6.164078 6.170235 5.967585 6.476970 6.746293 6.556373 6.906967 3.619092 0.000000 5.634317 8.158477 2.598207 4.822116 4.759689 6.474110 2.187983 2.748463 1.092342 2.760889 3.471085 4.222226 5.257643 5.493841 5.903413 5.665384 6.119067 5.810266 6.389799 6.798442 6.902433 2.965142 1.770159 0.000000 5.129582 6.569409 3.260143 5.110988 5.487780 7.000419 2.188557 2.722534 1.095108 3.471731 2.750778 4.108982 4.766633 4.560906 6.132315 4.696856 4.919369 6.602916 5.150956 5.355297 5.444868 2.369207 1.770241 1.770792 0.000000 7.154380 9.370883 3.985896 4.168598 4.281615 4.975976 2.163484 3.521797 2.687243 1.094342 2.781299 4.231347 5.331543 6.017410 4.608912 6.822494 6.314930 4.745389 7.746734 7.293974 7.936526 4.281872 2.458183 3.030012 3.703457 0.000000 6.263732 9.473399 2.695943 3.331534 2.982197 4.296663 2.189322 2.811677 2.793248 1.092714 3.480735 3.563181 4.864028 5.741995 4.099215 6.356803 6.416668 3.631820 7.443431 7.492080 7.932699 3.763637 3.140044 2.603691 3.802463 1.765028 0.000000 6.357652 9.103094 3.495429 2.573778 2.827817 3.252702 2.199495 2.924314 3.476414 1.092004 2.748756 3.019267 4.132012 5.144500 2.862192 6.099395 5.584393 3.173771 7.220210 6.780770 7.494610 3.900002 3.722232 3.796682 4.343081 1.760782 1.771448 0.000000 5.640979 6.979045 4.171977 3.235126 4.288091 4.538656 2.193658 2.841892 3.476399 2.763533 1.093560 2.726799 3.098295 3.542558 3.459077 4.709021 3.443447 4.893879 5.563316 4.522243 5.460283 3.210813 3.743495 4.339949 3.778277 3.139809 3.764491 2.544539 0.000000 5.063768 5.669375 4.075489 4.266386 5.216330 6.005699 2.187561 2.733816 2.776329 3.480939 1.093981 3.221457 3.405164 3.149043 4.872747 3.952763 2.952973 6.118143 4.485566 3.618452 4.318021 2.496015 3.129815 3.781112 2.570537 3.785755 4.339724 3.765402 1.770181 0.000000 6.565359 7.324358 4.638404 4.617784 5.384563 5.895180 2.169569 3.485167 2.716371 2.767608 1.094091 4.043718 4.583961 4.727038 4.994421 5.635873 4.515460 6.048097 6.249785 5.243254 6.053787 3.698447 2.499335 3.731490 3.051326 2.583390 3.785287 3.082491 1.765918 1.768788 0.000000 3.740859 6.568173 4.389954 2.544503 3.743090 3.962613 4.481800 3.510860 5.787559 5.083775 4.304142 2.088585 1.086712 2.185043 2.773542 3.234329 2.929110 4.360942 4.456395 4.232866 4.834377 3.688183 6.575790 6.241977 5.823080 5.999112 5.532653 4.597190 3.665791 4.275789 5.319135 0.000000 4.292295 8.563040 0.972490 2.525560 1.965045 4.148898 2.860644 1.967632 3.533143 2.919567 4.189907 2.498377 3.716984 4.628149 3.793358 4.902462 5.728970 3.204751 6.122994 6.808807 6.955840 2.805798 4.435049 3.168634 4.059920 3.940059 2.405874 3.186065 4.362640 4.632758 4.984328 4.392962 0.000000 5.938033 8.561686 4.976526 2.135887 3.238839 2.152630 4.398902 4.123916 5.936524 4.251685 4.166686 2.846369 2.958715 4.241906 1.078200 5.481090 4.569658 3.162691 6.683116 5.943440 6.854416 4.806988 6.438257 6.411658 6.373616 4.982181 4.799474 3.331146 3.204466 4.699253 4.875493 2.528010 4.627124 0.000000 4.891228 4.868374 5.571120 4.489451 5.809464 5.948537 4.478213 4.214495 5.497287 5.480228 3.426108 3.552360 2.665754 2.144878 4.632599 3.375073 1.083708 6.493649 3.867732 2.138969 3.372389 3.948813 5.995455 6.349849 5.242147 6.019888 6.311984 5.218984 2.935901 2.910248 4.160283 2.898093 5.934416 3.979572 0.000000 7.044016 11.364522 4.652549 3.144188 2.100218 2.156591 5.402889 5.007975 6.528366 4.487227 6.280775 4.465962 5.440313 6.867050 3.147510 7.568104 7.784629 1.079281 8.942229 9.125172 9.620748 6.031552 7.083379 6.312862 7.314129 5.274591 4.041655 3.883554 5.866114 7.064016 6.886567 5.388571 3.708699 4.176182 7.569296 0.000000 2.827663 2.864607 5.832461 6.766303 7.521114 8.848147 6.331541 5.305530 6.454679 7.758450 6.247068 5.413721 4.695061 3.421674 7.693653 2.155133 3.865745 8.694632 1.081742 3.408081 2.155664 4.318406 7.322268 6.810671 5.628611 8.489293 8.071472 8.029500 6.524973 5.363919 7.109927 5.328182 6.594793 7.619614 4.949451 9.572682 0.000000 5.622233 2.875102 7.098897 6.741755 7.980584 8.381356 6.054850 5.824783 6.583313 7.334536 4.964385 5.567369 4.639183 3.420070 7.059828 3.862222 2.153376 8.816708 3.406303 1.082346 2.155110 5.151292 7.006646 7.477274 5.953673 7.745235 8.151473 7.320422 4.895775 4.036799 5.479093 5.000282 7.696849 6.447338 2.470715 9.878272 4.301908 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2479,-1.8142,1.9315;5.5949,.4457,-.3595;-1.7968,.3789,2.0746;-2.5808,-.9016,-.4904;-3.564,-1.0276,.449;-4.3747,-1.5038,-1.5982;-1.5919,2.0711,.2585;-1.1523,.6829,.8315;-1.1936,3.1319,1.3018;-3.1063,2.1633,.008;-.8293,2.3439,-1.0484;-1.2586,-.4799,-.1422;-.2332,-1.104,-.7271;1.1945,-.7266,-.5918;-3.0953,-1.1869,-1.707;1.9629,-.9926,.5479;1.8394,-.1068,-1.6705;-4.614,-1.3913,-.263;3.3076,-.6397,.6341;3.1792,.258,-1.6164;3.8958,-.0111,-.4553;-.0939,.7798,1.0753;-1.4517,4.1318,.94;-1.7113,2.9698,2.2499;-.1158,3.1114,1.4949;-3.3657,3.1869,-.2793;-3.6775,1.9171,.9063;-3.4355,1.5063,-.7997;-1.1182,1.6483,-1.8412;.2519,2.2619,-.9031;-1.0449,3.3569,-1.4011;-.4396,-1.9277,-1.4052;-2.6565,-.0318,1.8795;-2.513,-1.1316,-2.6127;1.2699,.1031,-2.5683;-5.5741,-1.5798,.1925;3.8773,-.8554,1.5281;3.6535,.7442,-2.4591; 0.4615418 0.1473846 0.1398183 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.09D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.83D-07 NBFU= 578 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02087936238 -1742.02087936231 0.000000000065 -1742.02087936 2 1.736279336115e+03 -8.043792527922e+03 2.592317451150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8245 256.99 0.1691 0.000 83 88 0.12708 84 86 -0.17911 85 86 0.59189 85 87 -0.24917 -1741.84358324 2 Singlet-A 4.9787 249.03 0.1570 0.000 83 86 0.13095 83 88 -0.11316 84 86 0.23910 84 88 -0.14756 85 86 0.35842 85 87 0.49412 3 Singlet-A 5.2126 237.86 0.0699 0.000 83 86 0.25403 84 86 -0.42567 85 87 0.16980 85 88 0.44995 4 Singlet-A 5.3728 230.76 0.0028 0.000 82 86 -0.39235 83 86 0.42988 83 88 0.15988 84 87 -0.12235 85 88 -0.29435 5 Singlet-A 5.4311 228.29 0.0382 0.000 83 86 0.25832 83 87 0.25193 84 86 0.37153 84 87 -0.11933 84 88 0.19347 85 87 -0.27654 85 88 0.29498 6 Singlet-A 5.5392 223.83 0.0304 0.000 82 86 0.11433 83 86 0.21386 83 87 -0.27899 83 88 0.16043 84 86 0.14458 84 87 0.42336 84 88 0.32625 7 Singlet-A 5.5828 222.08 0.1146 0.000 82 86 0.52617 83 86 0.24110 84 86 -0.12634 84 87 -0.27462 85 88 -0.19627 8 Singlet-A 5.6740 218.51 0.0043 0.000 83 88 0.10720 84 88 -0.10978 84 89 -0.16457 85 89 0.64655 9 Singlet-A 5.7265 216.51 0.0839 0.000 82 86 0.12384 83 87 0.21641 83 88 0.41545 84 87 0.23050 84 88 -0.38379 85 89 -0.15959 10 Singlet-A 5.9022 210.06 0.0084 0.000 80 86 0.57810 80 87 0.17820 80 88 0.30724 80 91 -0.10606 PT50456.900S Tue Jul 6 12:03:54 2021 -101.56485 -101.56294 -19.12121 -14.42045 -14.35752 -14.32356 -10.25583 -10.25326 -10.25309 -10.24023 -10.23489 -10.23403 -10.21404 -10.20301 -10.20038 -10.19827 -10.19676 -10.18462 -10.15288 -10.15031 -10.14905 -9.47939 -9.47775 -7.24394 -7.24233 -7.23429 -7.23389 -7.23265 -7.23210 -1.10115 -1.02572 -0.92863 -0.91923 -0.88467 -0.87049 -0.84126 -0.81980 -0.79929 -0.76268 -0.74678 -0.69051 -0.68336 -0.68147 -0.66449 -0.64222 -0.63265 -0.61023 -0.58899 -0.55492 -0.53704 -0.53451 -0.50825 -0.49542 -0.49074 -0.47591 -0.46698 -0.46603 -0.45172 -0.44768 -0.44513 -0.43506 -0.43085 -0.41899 -0.41099 -0.39146 -0.38785 -0.38596 -0.37675 -0.37537 -0.37042 -0.36316 -0.36111 -0.34659 -0.33393 -0.33124 -0.33002 -0.32572 -0.32430 -0.31429 -0.30345 -0.29654 -0.28061 -0.27246 -0.26827 -0.25316 -0.04919 -0.03827 -0.03478 -0.01038 0.00022 0.00215 0.01247 0.01518 0.01892 0.02156 0.02445 0.03191 0.03909 0.03996 0.04348 0.04585 0.04896 0.05286 0.05738 0.06012 0.06873 0.07015 0.07293 0.07584 0.07929 0.08552 0.08660 0.09092 0.09483 0.10283 0.10314 0.10539 0.11145 0.11652 0.11728 0.11885 0.12047 0.12695 0.13050 0.13103 0.13386 0.13652 0.14063 0.14273 0.14904 0.15139 0.15657 0.15834 0.16136 0.16320 0.16899 0.17314 0.17571 0.17669 0.17743 0.18078 0.18399 0.18868 0.19191 0.19388 0.19771 0.20211 0.20426 0.20662 0.20935 0.21258 0.21343 0.21650 0.21749 0.22247 0.22635 0.22888 0.23127 0.23210 0.23519 0.23713 0.23771 0.24053 0.24366 0.24646 0.24888 0.25305 0.25611 0.26111 0.26434 0.26823 0.27177 0.27335 0.27687 0.27858 0.28275 0.28559 0.28810 0.28925 0.29211 0.29663 0.29938 0.30824 0.30969 0.31417 0.31619 0.32117 0.32421 0.33287 0.33503 0.33632 0.34783 0.35091 0.35607 0.35986 0.36172 0.36681 0.37399 0.38065 0.38637 0.39572 0.40273 0.40832 0.41954 0.42462 0.42919 0.43275 0.43753 0.44393 0.45118 0.45898 0.46793 0.47206 0.47630 0.47959 0.49034 0.49180 0.50939 0.51598 0.51825 0.52359 0.53522 0.55116 0.55248 0.56098 0.56641 0.57633 0.58410 0.58578 0.59078 0.59228 0.59821 0.60115 0.61077 0.61820 0.62133 0.62651 0.63169 0.63671 0.63902 0.64409 0.65321 0.65689 0.66415 0.66908 0.67433 0.67840 0.68169 0.69334 0.69797 0.70221 0.70599 0.70882 0.71563 0.72317 0.72792 0.73213 0.73677 0.74030 0.74624 0.74864 0.76456 0.76609 0.77110 0.77736 0.77826 0.79111 0.80014 0.80562 0.81713 0.82248 0.82681 0.84051 0.84747 0.84906 0.85878 0.86250 0.86463 0.86692 0.87672 0.88247 0.88708 0.89313 0.89536 0.90698 0.91030 0.91490 0.92540 0.93350 0.93406 0.93612 0.94451 0.94899 0.96325 0.97019 0.97475 0.98184 0.98365 0.99021 1.01114 1.01611 1.02640 1.03330 1.03952 1.05557 1.06044 1.06705 1.08198 1.09572 1.10404 1.10911 1.12719 1.12974 1.14461 1.15536 1.16290 1.17682 1.18888 1.19316 1.21399 1.22346 1.23743 1.24963 1.25366 1.26253 1.28027 1.28688 1.29840 1.31267 1.31812 1.32898 1.33616 1.35041 1.36290 1.38385 1.39107 1.42094 1.42450 1.43744 1.46180 1.46836 1.48062 1.49133 1.49772 1.51042 1.51287 1.52097 1.53683 1.54811 1.55657 1.56045 1.56732 1.56909 1.57941 1.59028 1.59772 1.60111 1.61298 1.61930 1.62240 1.63618 1.65071 1.66444 1.66845 1.67305 1.67968 1.68763 1.70060 1.71072 1.72026 1.72041 1.73190 1.73982 1.75836 1.76390 1.77258 1.77685 1.78206 1.79663 1.79762 1.80846 1.82420 1.83843 1.84207 1.84889 1.85786 1.86870 1.87605 1.88162 1.89402 1.90334 1.90572 1.92985 1.93716 1.95075 1.95388 1.96816 1.97350 1.99646 2.00913 2.01195 2.02050 2.03951 2.04377 2.05547 2.06207 2.06866 2.09000 2.10490 2.13095 2.13771 2.14521 2.15448 2.17325 2.19127 2.19418 2.21268 2.23346 2.24671 2.26326 2.27090 2.27795 2.29641 2.31520 2.32039 2.32892 2.34702 2.35794 2.36494 2.38912 2.39018 2.40913 2.43391 2.43825 2.45368 2.46097 2.47180 2.47447 2.48527 2.49563 2.51205 2.52143 2.54284 2.54758 2.55352 2.55620 2.56326 2.56553 2.57035 2.58026 2.59044 2.60171 2.60525 2.61377 2.62412 2.64278 2.65922 2.66372 2.68906 2.69239 2.69297 2.70341 2.73567 2.73876 2.75101 2.75991 2.76538 2.77039 2.77613 2.78640 2.79581 2.80233 2.82149 2.83092 2.83340 2.84310 2.84764 2.86251 2.86951 2.88365 2.89531 2.91680 2.93196 2.93606 2.95347 2.96718 3.00756 3.02055 3.04362 3.05599 3.06466 3.07837 3.10368 3.11885 3.13620 3.14004 3.15438 3.15571 3.18972 3.19454 3.22063 3.22781 3.25602 3.27375 3.30048 3.32408 3.33956 3.36270 3.46746 3.47171 3.53590 3.55410 3.56061 3.63216 3.64493 3.68416 3.70739 3.73729 3.78876 3.79722 3.80492 3.81187 3.83328 3.84030 3.84454 3.86866 3.87985 3.90764 3.92042 3.93043 4.00439 4.05219 4.06222 4.12817 4.14086 4.19503 4.26148 4.30485 4.31193 4.39997 4.47901 4.66400 4.81074 4.82092 5.14641 5.21260 5.42897 5.43720 5.68683 9.77022 9.82447 23.48805 23.72594 23.81222 23.83961 23.87820 23.92871 23.93564 23.94452 23.98960 24.00362 24.00891 24.02045 24.06354 24.14350 24.26898 25.82949 25.96685 26.10416 26.29951 26.58322 26.75063 35.49084 35.53286 35.69063 49.97912 215.76153 215.82495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.213846 0.382952 -0.253075 0.249918 -0.119461 -0.223871 0.702439 -0.447120 -0.548224 -0.677739 -0.686042 -0.582568 -1.193400 0.848165 0.013584 0.318879 -0.739664 -0.041137 -0.347615 -0.521901 0.630537 0.172831 0.153714 0.162604 0.146518 0.160467 0.172303 0.153139 0.151048 0.166357 0.161121 0.199391 0.284172 0.198747 0.173599 0.182947 0.196941 0.185598 -0.00000 1.2133 1.2059 -4.6594 4.9635 -154.6344 -141.7316 -142.5150 -3.5887 -4.8901 -1.9059 -8.3407 4.5621 3.7786 -3.5887 -4.8901 -1.9059 -14.3450 8.0090 -23.7468 2.2520 13.2480 61.5015 41.2283 0.5723 2.7008 12.7379 -7888.0561 -1927.4893 -1321.3731 -45.2011 -289.7317 -25.7480 -29.2272 -43.1450 -40.4642 -1640.3633 -1569.5381 -561.3798 -131.7428 -32.7872 -12.0513 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Electronic spectrum diniconazole_E CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0208794 RMSD=8.387e-10 PG=C01[X(C15H17Cl2N3O1)] 0 1.1081259286 0.0086155263 2.6319390603 0 5.5525408075 0.2276913981 -0.4423188686 0 -1.9240537134 1.6696599463 1.1664152467 0 -2.6221955318 -1.0168676815 0.1040747952 0 -3.6402403644 -0.498216878 0.8522196722 0 -4.3784000794 -2.2418284157 -0.3684852718 0 -1.6403216802 1.7068425354 -1.3078228216 0 -1.2320752516 1.0722586084 0.0630504716 0 -1.2730475136 3.2009238101 -1.2359921669 0 -3.1437280253 1.5773437463 -1.6037463928 0 -0.8281836385 1.0457183285 -2.4336336107 0 -1.3107656469 -0.4449638755 0.1206483146 0 -0.2689814589 -1.2800852164 0.1401791033 0 1.1554144746 -0.8819955214 0.0324795671 0 -3.0935862864 -2.0553923332 -0.6208593445 0 1.8793763507 -0.2984052915 1.0790652953 0 1.8440602818 -1.1351190931 -1.1613959093 0 -4.6658208766 -1.2663053241 0.5361039901 0 3.2225770869 0.0469262234 0.9488817151 0 3.1834550972 -0.8025510574 -1.3236259927 0 3.8549244071 -0.207920572 -0.2606961333 0 -0.182608052 1.3283229987 0.2122603382 0 -1.5105614328 3.6932457981 -2.1838838931 0 -1.8265163946 3.7076715421 -0.4422099666 0 -0.2033112641 3.336442767 -1.0447868243 0 -3.3850916422 2.1373391233 -2.5124448282 0 -3.7494193854 1.98740031 -0.7919481513 0 -3.4476825082 0.5418091301 -1.7703397218 0 -1.09266018 -0.0075853415 -2.5619922196 0 0.246302646 1.1035699068 -2.2363340725 0 -1.0233262658 1.5547371568 -3.3822406244 0 -0.4561601313 -2.3496031061 0.1853414151 0 -2.7788289335 1.2177091338 1.2705161151 0 -2.4779696568 -2.6115696321 -1.3094805952 0 1.3094999882 -1.5938294916 -1.9849572111 0 -5.6433538943 -1.1185404704 0.9690503869 0 3.7573465499 0.4988586412 1.773469507 0 3.6919847505 -0.9994100197 -2.2585685983 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1081,.0086,2.6319;5.5525,.2277,-.4423;-1.9241,1.6697,1.1664;-2.6222,-1.0169,.1041;-3.6402,-.4982,.8522;-4.3784,-2.2418,-.3685;-1.6403,1.7068,-1.3078;-1.2321,1.0723,.063;-1.273,3.2009,-1.236;-3.1437,1.5773,-1.6037;-.8282,1.0457,-2.4336;-1.3108,-.445,.1206;-.269,-1.2801,.1402;1.1554,-.882,.0325;-3.0936,-2.0554,-.6209;1.8794,-.2984,1.0791;1.8441,-1.1351,-1.1614;-4.6658,-1.2663,.5361;3.2226,.0469,.9489;3.1835,-.8026,-1.3236;3.8549,-.2079,-.2607;-.1826,1.3283,.2123;-1.5106,3.6932,-2.1839;-1.8265,3.7077,-.4422;-.2033,3.3364,-1.0448;-3.3851,2.1373,-2.5124;-3.7494,1.9874,-.7919;-3.4477,.5418,-1.7703;-1.0927,-.0076,-2.562;.2463,1.1036,-2.2363;-1.0233,1.5547,-3.3822;-.4562,-2.3496,.1853;-2.7788,1.2177,1.2705;-2.478,-2.6116,-1.3095;1.3095,-1.5938,-1.985;-5.6434,-1.1185,.969;3.7573,.4989,1.7735;3.692,-.9994,-2.2586; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF2/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point diniconazole_E CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1114 A 988 A 988 1439 1114 85 85 1973.2293987206 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498969191 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.408501 0.000000 3.755122 7.782465 0.000000 4.621365 8.286965 2.972104 0.000000 5.096201 9.311820 2.782751 1.365699 0.000000 6.645977 10.233649 4.866156 2.192737 2.252816 0.000000 5.095063 7.394204 2.490731 3.221200 3.678008 4.896063 0.000000 3.634153 6.855633 1.432877 2.509694 2.981349 4.590071 1.564818 0.000000 5.551730 7.487235 2.922352 4.626634 4.862908 6.326084 1.540237 2.494074 0.000000 6.203241 8.876687 3.028188 3.149378 3.253651 4.199567 1.537716 2.586066 2.504137 0.000000 5.521314 6.734103 3.814523 3.729974 4.592192 5.260878 1.537564 2.529281 2.505426 2.516562 0.000000 3.516156 6.919131 2.437496 1.430803 2.442230 3.588642 2.603730 1.520353 3.890295 3.228470 2.996561 0.000000 3.125067 6.041756 3.534603 2.368165 3.533229 4.251001 3.591521 2.543034 4.793896 4.412521 3.513770 1.335336 0.000000 2.748202 4.559776 4.156908 3.780695 4.880324 5.712532 4.039138 3.085474 4.916979 5.216149 3.705733 2.506155 1.482895 0.000000 5.700457 8.944264 4.293969 1.351396 2.212146 1.322572 4.091248 3.703398 5.596571 3.763689 4.246774 2.514312 3.026330 4.456200 0.000000 1.760825 4.010427 4.283339 4.661646 5.527889 6.710593 4.701758 3.548540 5.248102 5.995623 4.634286 3.334224 2.541780 1.400014 5.541399 0.000000 4.029779 4.015863 5.242535 4.643581 5.876891 6.369657 4.498789 3.979246 5.340711 5.694836 3.676347 3.474605 2.485972 1.401301 5.051677 2.391862 0.000000 6.273469 10.373247 4.066260 2.103633 1.319736 1.361080 4.625291 4.181300 5.882803 3.870667 5.375152 3.479023 4.414651 5.855605 2.105503 6.638618 6.728839 0.000000 2.702786 2.719714 5.400777 6.000560 6.885114 8.046658 5.612114 4.656171 5.910331 7.027655 5.371002 4.634557 3.821772 2.444555 6.839426 1.392979 2.784028 8.007608 0.000000 4.539986 2.729591 6.196675 5.982461 7.168664 7.756640 5.437474 4.993465 5.991319 6.765768 4.554280 4.734112 3.780223 2.440959 6.439312 2.779876 1.389568 8.079901 2.426403 0.000000 3.994888 1.762001 6.241678 6.537625 7.582898 8.481511 5.912742 5.255591 6.234382 7.346570 5.312699 5.185168 4.279817 2.797800 7.198935 2.388711 2.390509 8.623118 1.388484 1.390783 0.000000 3.043430 5.876376 2.014834 3.385736 3.962451 5.539668 2.139827 1.090511 2.606363 3.482546 2.738136 2.103730 2.610833 2.590006 4.540640 2.765750 3.473163 5.190007 3.712125 4.269655 4.345734 0.000000 6.605011 8.057948 3.935782 5.353098 5.596590 6.837052 2.174884 3.463501 1.094209 2.735111 2.745435 4.740840 5.628216 5.740429 6.164078 6.170235 5.967585 6.476970 6.746293 6.556373 6.906967 3.619092 0.000000 5.634317 8.158477 2.598207 4.822116 4.759689 6.474110 2.187983 2.748463 1.092342 2.760889 3.471085 4.222226 5.257643 5.493841 5.903413 5.665384 6.119067 5.810266 6.389799 6.798442 6.902433 2.965142 1.770159 0.000000 5.129582 6.569409 3.260143 5.110988 5.487780 7.000419 2.188557 2.722534 1.095108 3.471731 2.750778 4.108982 4.766633 4.560906 6.132315 4.696856 4.919369 6.602916 5.150956 5.355297 5.444868 2.369207 1.770241 1.770792 0.000000 7.154380 9.370883 3.985896 4.168598 4.281615 4.975976 2.163484 3.521797 2.687243 1.094342 2.781299 4.231347 5.331543 6.017410 4.608912 6.822494 6.314930 4.745389 7.746734 7.293974 7.936526 4.281872 2.458183 3.030012 3.703457 0.000000 6.263732 9.473399 2.695943 3.331534 2.982197 4.296663 2.189322 2.811677 2.793248 1.092714 3.480735 3.563181 4.864028 5.741995 4.099215 6.356803 6.416668 3.631820 7.443431 7.492080 7.932699 3.763637 3.140044 2.603691 3.802463 1.765028 0.000000 6.357652 9.103094 3.495429 2.573778 2.827817 3.252702 2.199495 2.924314 3.476414 1.092004 2.748756 3.019267 4.132012 5.144500 2.862192 6.099395 5.584393 3.173771 7.220210 6.780770 7.494610 3.900002 3.722232 3.796682 4.343081 1.760782 1.771448 0.000000 5.640979 6.979045 4.171977 3.235126 4.288091 4.538656 2.193658 2.841892 3.476399 2.763533 1.093560 2.726799 3.098295 3.542558 3.459077 4.709021 3.443447 4.893879 5.563316 4.522243 5.460283 3.210813 3.743495 4.339949 3.778277 3.139809 3.764491 2.544539 0.000000 5.063768 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5.866114 7.064016 6.886567 5.388571 3.708699 4.176182 7.569296 0.000000 2.827663 2.864607 5.832461 6.766303 7.521114 8.848147 6.331541 5.305530 6.454679 7.758450 6.247068 5.413721 4.695061 3.421674 7.693653 2.155133 3.865745 8.694632 1.081742 3.408081 2.155664 4.318406 7.322268 6.810671 5.628611 8.489293 8.071472 8.029500 6.524973 5.363919 7.109927 5.328182 6.594793 7.619614 4.949451 9.572682 0.000000 5.622233 2.875102 7.098897 6.741755 7.980584 8.381356 6.054850 5.824783 6.583313 7.334536 4.964385 5.567369 4.639183 3.420070 7.059828 3.862222 2.153376 8.816708 3.406303 1.082346 2.155110 5.151292 7.006646 7.477274 5.953673 7.745235 8.151473 7.320422 4.895775 4.036799 5.479093 5.000282 7.696849 6.447338 2.470715 9.878272 4.301908 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2479,-1.8142,1.9315;5.5949,.4457,-.3595;-1.7968,.3789,2.0746;-2.5808,-.9016,-.4904;-3.564,-1.0276,.449;-4.3747,-1.5038,-1.5982;-1.5919,2.0711,.2585;-1.1523,.6829,.8315;-1.1936,3.1319,1.3018;-3.1063,2.1633,.008;-.8293,2.3439,-1.0484;-1.2586,-.4799,-.1422;-.2332,-1.104,-.7271;1.1945,-.7266,-.5918;-3.0953,-1.1869,-1.707;1.9629,-.9926,.5479;1.8394,-.1068,-1.6705;-4.614,-1.3913,-.263;3.3076,-.6397,.6341;3.1792,.258,-1.6164;3.8958,-.0111,-.4553;-.0939,.7798,1.0753;-1.4517,4.1318,.94;-1.7113,2.9698,2.2499;-.1158,3.1114,1.4949;-3.3657,3.1869,-.2793;-3.6775,1.9171,.9063;-3.4355,1.5063,-.7997;-1.1182,1.6483,-1.8412;.2519,2.2619,-.9031;-1.0449,3.3569,-1.4011;-.4396,-1.9277,-1.4052;-2.6565,-.0318,1.8795;-2.513,-1.1316,-2.6127;1.2699,.1031,-2.5683;-5.5741,-1.5798,.1925;3.8773,-.8554,1.5281;3.6535,.7442,-2.4591; 0.4615418 0.1473846 0.1398183 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 988 RedAO= T EigKep= 1.03D-06 NBF= 988 NBsUse= 984 1.00D-06 EigRej= 8.87D-07 NBFU= 984 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1091 1091 1091 1091 1091 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02573199586 -1742.08550930145 -0.059777305594 -1742.08539693467 0.000112366778 -1742.08587950032 -0.000482565648 -1742.08592799932 -0.000048498997 -1742.08593227996 -0.000004280639 -1742.08593329021 -0.000001010255 -1742.08593331945 -0.000000029242 -1742.08593332659 -0.000000007134 -1742.08593332711 -0.000000000517 -1742.08593332686 0.000000000247 -1742.08593332705 -0.000000000195 -1742.08593333 12 1.736000095887e+03 -8.043943250097e+03 2.592682359588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603518806 LenY= 6602276696 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.98663 2.99663 3.00802 3.01264 3.01895 3.02361 3.03401 3.04396 3.05053 3.06332 3.07388 3.08408 3.09445 3.09550 3.11176 3.12214 3.12829 3.13292 3.14610 3.15491 3.15911 3.16878 3.17292 3.18147 3.18960 3.19498 3.20484 3.21319 3.21892 3.22630 3.23898 3.24340 3.24897 3.25301 3.26743 3.28192 3.28472 3.29283 3.29693 3.30342 3.30915 3.32323 3.32404 3.32633 3.33124 3.34602 3.35162 3.36035 3.36913 3.37682 3.37975 3.39709 3.41469 3.42153 3.43205 3.43815 3.44033 3.44534 3.45110 3.45367 3.47345 3.47919 3.48546 3.49110 3.49586 3.51262 3.51970 3.52410 3.53865 3.55470 3.56567 3.57578 3.58467 3.58905 3.60094 3.61430 3.61940 3.62452 3.63131 3.64221 3.65488 3.66518 3.67221 3.68635 3.70193 3.72517 3.73300 3.75642 3.75866 3.78011 3.78707 3.79490 3.80227 3.81508 3.82262 3.84357 3.85113 3.85455 3.86691 3.87633 3.89740 3.90678 3.91526 3.92474 3.93346 3.94943 3.95797 3.96936 3.97201 3.99332 3.99597 4.01544 4.01912 4.03801 4.04419 4.07251 4.07912 4.08622 4.09110 4.10971 4.11855 4.13285 4.14021 4.17038 4.17937 4.19011 4.19319 4.20555 4.21809 4.24207 4.25374 4.25947 4.27130 4.28033 4.28252 4.30437 4.32292 4.33647 4.35144 4.35274 4.35766 4.36276 4.36960 4.37567 4.38588 4.39630 4.40709 4.41256 4.42218 4.42888 4.43944 4.44509 4.45848 4.46298 4.47326 4.48267 4.48975 4.50114 4.51885 4.52196 4.53129 4.53198 4.53828 4.55011 4.55368 4.57622 4.58526 4.59712 4.60473 4.61177 4.62992 4.64079 4.65923 4.67177 4.67547 4.68982 4.69685 4.71555 4.71779 4.75329 4.76491 4.78200 4.79054 4.80497 4.81948 4.83482 4.86772 4.88817 4.89688 4.90572 4.91532 4.93479 4.94173 4.95872 5.00223 5.01194 5.02943 5.03193 5.05002 5.07298 5.12092 5.15126 5.15275 5.18154 5.18399 5.20258 5.22531 5.24383 5.25235 5.26257 5.26813 5.27666 5.30444 5.31489 5.35304 5.40577 5.42944 5.43481 5.46241 5.49367 5.50070 5.51816 5.53491 5.56977 5.58113 5.61673 5.67006 5.68974 5.74433 5.79328 5.81643 5.82556 5.83101 5.84508 5.84658 5.86588 5.87526 5.87825 5.92417 5.94062 5.95585 5.96889 5.99228 6.01722 6.08082 6.09104 6.14315 6.22959 6.27452 6.49875 6.52976 6.54187 6.68696 7.09565 7.11935 7.15067 7.17148 7.18496 7.18782 7.19525 7.24727 7.25639 7.25799 7.26671 7.27338 7.28202 7.29002 7.29997 7.32859 7.34668 7.35187 7.36445 7.37949 7.39371 7.39805 7.39922 7.40554 7.42016 7.43407 7.44387 7.45879 7.51214 7.52738 7.54172 7.55256 7.58203 7.60139 7.61986 7.62606 7.65150 7.66785 7.68061 7.69451 7.74616 7.80004 7.81592 7.84301 7.84490 7.85386 7.87129 7.90507 7.91555 7.93300 7.95332 7.96245 7.98557 8.00357 8.01736 8.02358 8.03445 8.04067 8.14350 8.16605 8.24201 8.25158 8.27698 8.27975 8.31340 8.37265 8.39627 8.40663 8.43594 8.53556 8.58957 8.70167 8.75104 8.81041 8.91582 9.34389 10.02427 10.08695 10.19004 10.44090 10.51319 10.54437 10.56182 10.57669 10.67483 10.71055 10.77761 10.92747 10.98276 11.10407 11.30393 11.49322 12.29612 14.47771 14.54038 14.58765 14.88477 15.09830 24.00946 24.32533 24.42601 24.43464 24.44446 24.49358 24.55245 24.91499 24.96297 24.97956 25.14704 25.33573 25.38867 25.74448 25.78309 26.02867 26.24827 27.02990 27.26872 28.11141 28.45897 36.17882 36.22271 36.32927 50.29609 216.03149 216.10642 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.706921 -0.336389 -0.798129 -0.326990 -0.628718 -0.978711 -0.665146 0.701639 -0.195095 -0.553082 -0.436962 0.253884 -0.401718 1.222945 0.538874 1.028670 -0.477424 0.511443 -1.049928 -0.870674 1.169914 0.160051 0.154147 0.155963 0.154003 0.152967 0.160230 0.151649 0.157948 0.181483 0.148725 0.172868 0.312514 0.233058 0.160669 0.203694 0.169235 0.169316 -0.00000 1.1913 1.1449 -4.5267 4.8188 -154.4657 -141.3277 -141.9763 -3.6058 -4.8732 -1.7701 -8.5425 4.5955 3.9470 -3.6058 -4.8732 -1.7701 -15.5161 6.6843 -22.3779 2.8136 11.9939 60.6633 40.3400 0.4119 2.6391 12.6768 -7880.0693 -1925.8140 -1317.6955 -45.9972 -285.2943 -24.5470 -29.3340 -42.5539 -38.8087 -1635.3689 -1564.3327 -560.8038 -128.9512 -32.3330 -11.7454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Single Point diniconazole_E CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0859333 RMSD=5.644e-09 Dipole=0.5371462,-0.8536881,-1.6053035 Quadrupole=-6.1091316,1.7142523,4.3948792,-4.5619986,-1.2142258,-0.5315108 PG=C01 [X(C15H17Cl2N3O1)] 0 1.1081259286 0.0086155263 2.6319390603 0 5.5525408075 0.2276913981 -0.4423188686 0 -1.9240537134 1.6696599463 1.1664152467 0 -2.6221955318 -1.0168676815 0.1040747952 0 -3.6402403644 -0.498216878 0.8522196722 0 -4.3784000794 -2.2418284157 -0.3684852718 0 -1.6403216802 1.7068425354 -1.3078228216 0 -1.2320752516 1.0722586084 0.0630504716 0 -1.2730475136 3.2009238101 -1.2359921669 0 -3.1437280253 1.5773437463 -1.6037463928 0 -0.8281836385 1.0457183285 -2.4336336107 0 -1.3107656469 -0.4449638755 0.1206483146 0 -0.2689814589 -1.2800852164 0.1401791033 0 1.1554144746 -0.8819955214 0.0324795671 0 -3.0935862864 -2.0553923332 -0.6208593445 0 1.8793763507 -0.2984052915 1.0790652953 0 1.8440602818 -1.1351190931 -1.1613959093 0 -4.6658208766 -1.2663053241 0.5361039901 0 3.2225770869 0.0469262234 0.9488817151 0 3.1834550972 -0.8025510574 -1.3236259927 0 3.8549244071 -0.207920572 -0.2606961333 0 -0.182608052 1.3283229987 0.2122603382 0 -1.5105614328 3.6932457981 -2.1838838931 0 -1.8265163946 3.7076715421 -0.4422099666 0 -0.2033112641 3.336442767 -1.0447868243 0 -3.3850916422 2.1373391233 -2.5124448282 0 -3.7494193854 1.98740031 -0.7919481513 0 -3.4476825082 0.5418091301 -1.7703397218 0 -1.09266018 -0.0075853415 -2.5619922196 0 0.246302646 1.1035699068 -2.2363340725 0 -1.0233262658 1.5547371568 -3.3822406244 0 -0.4561601313 -2.3496031061 0.1853414151 0 -2.7788289335 1.2177091338 1.2705161151 0 -2.4779696568 -2.6115696321 -1.3094805952 0 1.3094999882 -1.5938294916 -1.9849572111 0 -5.6433538943 -1.1185404704 0.9690503869 0 3.7573465499 0.4988586412 1.773469507 0 3.6919847505 -0.9994100197 -2.2585685983